Product Name

  • Name

    CIS-4-HEPTENAL

  • EINECS 229-779-7
  • CAS No. 6728-31-0
  • Article Data14
  • CAS DataBase
  • Density 0.83 g/cm3
  • Solubility
  • Melting Point -53.35°C (estimate)
  • Formula C7H12O
  • Boiling Point 151.6 °C at 760 mmHg
  • Molecular Weight 112.172
  • Flash Point 35.2 °C
  • Transport Information UN 1989
  • Appearance colorless to light yellow liquid
  • Safety 16
  • Risk Codes 10
  • Molecular Structure Molecular Structure of 6728-31-0 (CIS-4-HEPTENAL)
  • Hazard Symbols
  • Synonyms 4-Heptenal,(Z)- (8CI);(4Z)-Heptenal;(Z)-4-Heptenal;4-cis-Heptenal;cis-4-Heptenal;FEMA No. 3289;Propylidenebutyraldehyde;UNII-5BJ99WWP64;
  • PSA 17.07000
  • LogP 1.93170

Synthetic route

(Z)-4-hepten-1-ol
6191-71-5

(Z)-4-hepten-1-ol

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

7,7-diethoxy-hept-3c-ene
18492-65-4

7,7-diethoxy-hept-3c-ene

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With formic acid
2-hex-3-enyl-4,4,6-trimethyl-[1,3]oxazinane
36872-14-7

2-hex-3-enyl-4,4,6-trimethyl-[1,3]oxazinane

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With oxalic acid
(Z)-3-Hexen-1-ol
928-96-1

(Z)-3-Hexen-1-ol

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multistep reaction;
Multi-step reaction with 3 steps
1: PBr3, Py
2: (i) Mg, (ii) /BRN= 1719716/
3: HCO2H
View Scheme
(Z)-1-Bromo-3-hexene
5009-31-4

(Z)-1-Bromo-3-hexene

carbon monoxide
201230-82-2

carbon monoxide

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride In benzene at 80℃; under 49400 Torr; for 3h;80 % Chromat.
(Z)-2-(hept-4-en-1-yloxy)tetrahydro-2H-pyran
530086-82-9

(Z)-2-(hept-4-en-1-yloxy)tetrahydro-2H-pyran

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 74 percent / conc. H2SO4 / acetone; H2O / 20 °C
2: 65 percent / NACAA / CH2Cl2; pyridine / 0.33 h / 20 °C
View Scheme
Multi-step reaction with 2 steps
1: toluene-4-sulfonic acid / methanol / 15 h / 20 °C
2: 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene / dichloromethane / 1 h / 20 °C
View Scheme
1-bromo-pent-2-yne
16400-32-1

1-bromo-pent-2-yne

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 60 percent / benzene / 12 h / Heating
2: 65 percent / NaCl, H2O / dimethylsulfoxide / 8 h / 160 °C
3: 76 percent / LAH, EtOH / diethyl ether
4: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
5: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
hept-4-yn-1-ol
42397-24-0

hept-4-yn-1-ol

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
2: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
pent-2-yn-1-ol
6261-22-9

pent-2-yn-1-ol

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 77 percent / PBr3, pyridine / diethyl ether / Ambient temperature
2: 60 percent / benzene / 12 h / Heating
3: 65 percent / NaCl, H2O / dimethylsulfoxide / 8 h / 160 °C
4: 76 percent / LAH, EtOH / diethyl ether
5: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
6: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
ethyl 2-carbethoxy-hept-4-yn-1-oate
98442-18-3

ethyl 2-carbethoxy-hept-4-yn-1-oate

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 65 percent / NaCl, H2O / dimethylsulfoxide / 8 h / 160 °C
2: 76 percent / LAH, EtOH / diethyl ether
3: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
4: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
ethyl hept-4-yn-1-oate
98442-19-4

ethyl hept-4-yn-1-oate

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 76 percent / LAH, EtOH / diethyl ether
2: 80 percent / H2, quinoline / Lindlar's catalyst / hexane
3: 58 percent / pyridinium chlorochromate, NaOAc / CH2Cl2 / 4 h
View Scheme
(Z)-4-Heptensaeure-ethylester
39924-27-1

(Z)-4-Heptensaeure-ethylester

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 82 percent / LiAlH4 / diethyl ether
2: 76 percent / pyridinium chlorochromate / CH2Cl2 / 2 h
View Scheme
(Z)-1-Bromo-3-hexene
5009-31-4

(Z)-1-Bromo-3-hexene

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: (i) Mg, (ii) /BRN= 1719716/
2: HCO2H
View Scheme
hept-4-ynal

hept-4-ynal

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

Conditions
ConditionsYield
With hydrogen In ethanol10.5 g (94%)
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

ethyl acetate
141-78-6

ethyl acetate

ethyl (+/-)-(Z)-3-hydroxy-non-6-enoate
1202014-45-6

ethyl (+/-)-(Z)-3-hydroxy-non-6-enoate

Conditions
ConditionsYield
Stage #1: ethyl acetate With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 0.333333h;
Stage #2: (Z)-4-heptenal In tetrahydrofuran; hexane at -78℃; for 2h;		100%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

benzoic acid
65-85-0

benzoic acid

Tert-butyl isocyanate
1609-86-5

Tert-butyl isocyanate

(Z)-1-(tert-butylcarbamoyl)hept-4-enyl benzoate

(Z)-1-(tert-butylcarbamoyl)hept-4-enyl benzoate

Conditions
ConditionsYield
In tetrahydrofuran at 20℃;99%
...Expand
p-toluene sulfinic acid
536-57-2

p-toluene sulfinic acid

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

benzamide
55-21-0

benzamide

(Z)-N-(1-tosylhept-4-enyl)benzamide
1000681-66-2

(Z)-N-(1-tosylhept-4-enyl)benzamide

Conditions
ConditionsYield
With magnesium sulfate In dichloromethane at 20℃;99%
...Expand
methanol
67-56-1

methanol

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

dibenzyl azodicarboxylate
2449-05-0

dibenzyl azodicarboxylate

A

benzyl (S,Z)-(2-oxo-4-(pent-2-en-1-yl)oxazolidin-3-yl)carbamate

benzyl (S,Z)-(2-oxo-4-(pent-2-en-1-yl)oxazolidin-3-yl)carbamate

B

benzyl (R,Z)-(2-oxo-4-(pent-2-en-1-yl)oxazolidin-3-yl)carbamate

benzyl (R,Z)-(2-oxo-4-(pent-2-en-1-yl)oxazolidin-3-yl)carbamate

Conditions
ConditionsYield
Stage #1: (Z)-4-heptenal; dibenzyl azodicarboxylate With D-Prolin In acetonitrile at 0℃; for 0.5h;
Stage #2: methanol With sodium tetrahydroborate In acetonitrile at 0℃; for 2.63333h;
Stage #3: With sodium hydroxide In acetonitrile at 20℃; for 3h; enantioselective reaction;		A 99%
B n/a
...Expand
nitromethane
75-52-5

nitromethane

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(+/-)-(Z)-1-nitrooct-5-en-2-ol
925210-18-0

(+/-)-(Z)-1-nitrooct-5-en-2-ol

Conditions
ConditionsYield
With potassium tert-butylate In tetrahydrofuran; nitromethane; tert-butyl alcohol at 20℃; for 1h; Henry reaction;98%
With potassium tert-butylate In tetrahydrofuran; tert-butyl alcohol Henry reaction;
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

bis-(2,2,2-trifluoroethyl)(methoxycarbonylmethyl)phosphonate
88738-78-7

bis-(2,2,2-trifluoroethyl)(methoxycarbonylmethyl)phosphonate

C10H16O2
1170320-52-1

C10H16O2

Conditions
ConditionsYield
With 18-crown-6 ether; potassium hexamethylsilazane In tetrahydrofuran at -78℃; Still-Gennari reaction;98%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

phenylmagnesium bromide

phenylmagnesium bromide

(Z)-1-phenylhept-4-en-1-ol
151322-33-7

(Z)-1-phenylhept-4-en-1-ol

Conditions
ConditionsYield
In diethyl ether for 0.333333h; Heating;97%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(R)-2-methylpropane-2-sulfinamide
196929-78-9

(R)-2-methylpropane-2-sulfinamide

(R)-N-[(Z)-hept-4-en-(E)-ylidene]-(2-tert-butane)sulfinamide
949886-14-0

(R)-N-[(Z)-hept-4-en-(E)-ylidene]-(2-tert-butane)sulfinamide

Conditions
ConditionsYield
With copper(II) sulfate In dichloromethane at 20℃;97%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

benzylmagnesium chloride
6921-34-2

benzylmagnesium chloride

(Z)-1-phenyl-5-octen-2-ol
151322-34-8

(Z)-1-phenyl-5-octen-2-ol

Conditions
ConditionsYield
In diethyl ether for 0.333333h; Heating;96%
In tetrahydrofuran Heating;
1-nitrohexane
646-14-0

1-nitrohexane

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(Z)-8-nitrotridec-3-en-7-ol

(Z)-8-nitrotridec-3-en-7-ol

Conditions
ConditionsYield
With sodium hydroxide; cetyltrimethylammonium chloride for 3h; Ambient temperature;95%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

allylmagnesium bromide
1730-25-2

allylmagnesium bromide

(7Z)-1,7-decadien-4-ol
670227-73-3

(7Z)-1,7-decadien-4-ol

Conditions
ConditionsYield
In diethyl ether at 0 - 20℃; for 0.583333h;95%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

allyltributylstanane
24850-33-7

allyltributylstanane

(7Z)-1,7-decadien-4-ol
670227-73-3

(7Z)-1,7-decadien-4-ol

Conditions
ConditionsYield
With cerium(III) chloride; sodium iodide In acetonitrile at 20℃; for 25.5h;93%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

methyl (triphenylphosphoranylidene)acetate
21204-67-1

methyl (triphenylphosphoranylidene)acetate

Methyl-6Z,2E-nonadienoat
41654-18-6

Methyl-6Z,2E-nonadienoat

Conditions
ConditionsYield
In dichloromethane at 40℃;93%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

vinyl magnesium bromide
1826-67-1

vinyl magnesium bromide

methyl chloroformate
79-22-1

methyl chloroformate

(Z)-methyl nona-1,6-dien-3-yl carbonate

(Z)-methyl nona-1,6-dien-3-yl carbonate

Conditions
ConditionsYield
Stage #1: (Z)-4-heptenal; vinyl magnesium bromide In tetrahydrofuran; diethyl ether at 0℃; for 0.5h; Inert atmosphere;
Stage #2: methyl chloroformate In tetrahydrofuran; diethyl ether at 20℃; for 2h; Inert atmosphere;		92%
...Expand
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

allyldimethylphenylsilane
18001-18-8

allyldimethylphenylsilane

3-dimethylphenylsilyl-deca-1,7-dien-4-ol

3-dimethylphenylsilyl-deca-1,7-dien-4-ol

Conditions
ConditionsYield
Stage #1: allyldimethylphenylsilane With n-butyllithium In tetrahydrofuran; hexane at 20℃; for 0.25h;
Stage #2: With triisopropoxytitanium(IV) chloride In tetrahydrofuran; hexane at -78℃; for 0.333333h;
Stage #3: (Z)-4-heptenal In tetrahydrofuran; hexane at -78℃; for 1.5h; Further stages.;		88%
Nitroethane
79-24-3

Nitroethane

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(Z)-2-Nitro-non-6-en-3-ol
138668-11-8, 138668-22-1

(Z)-2-Nitro-non-6-en-3-ol

Conditions
ConditionsYield
With Amberlyst A-21 for 6h;87%
trimethylsilyl cyanide
7677-24-9

trimethylsilyl cyanide

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(Z)-1-aminooct-5-en-2-ol

(Z)-1-aminooct-5-en-2-ol

Conditions
ConditionsYield
Stage #1: trimethylsilyl cyanide; (Z)-4-heptenal With potassium cyanide; 18-crown-6 ether In dichloromethane at 25℃; for 3h;
Stage #2: With lithium aluminium tetrahydride In diethyl ether at 25℃; for 7h;		86%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(2R,3R)-3-Hydroxy-4-(4-methoxy-phenoxy)-2-methyl-butyric acid
779356-69-3

(2R,3R)-3-Hydroxy-4-(4-methoxy-phenoxy)-2-methyl-butyric acid

(5R,6R)-2-((Z)-Hex-3-enyl)-6-(4-methoxy-phenoxymethyl)-5-methyl-[1,3]dioxan-4-one

(5R,6R)-2-((Z)-Hex-3-enyl)-6-(4-methoxy-phenoxymethyl)-5-methyl-[1,3]dioxan-4-one

Conditions
ConditionsYield
Stage #1: (2R,3R)-3-Hydroxy-4-(4-methoxy-phenoxy)-2-methyl-butyric acid With 1,1,1,3,3,3-hexamethyl-disilazane In dichloromethane at 35℃; for 18h;
Stage #2: (Z)-4-heptenal With 2,6-di-tert-butyl-4-methylpyridine; trimethylsilyl trifluoromethanesulfonate In dichloromethane at -78℃; for 0.5h;
Stage #3: With trifluorormethanesulfonic acid In dichloromethane		86%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(2R,3R)-3-Hydroxy-4-(4-methoxy-phenoxy)-2-methyl-butyric acid
779356-69-3

(2R,3R)-3-Hydroxy-4-(4-methoxy-phenoxy)-2-methyl-butyric acid

A

C19H26O5
779356-70-6

C19H26O5

B

C19H26O5

C19H26O5

Conditions
ConditionsYield
Stage #1: (2R,3R)-3-Hydroxy-4-(4-methoxy-phenoxy)-2-methyl-butyric acid With 1,1,1,3,3,3-hexamethyl-disilazane In dichloromethane at 20 - 35℃; for 18h; Inert atmosphere;
Stage #2: (Z)-4-heptenal With 2,6-di-tert-butyl-4-methylpyridine; trimethylsilyl trifluoromethanesulfonate In dichloromethane at -78℃; for 0.5h; Inert atmosphere; optical yield given as %de;		A 86%
B n/a
...Expand
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

methyl 2-cyanoacetate
105-34-0

methyl 2-cyanoacetate

methyl (Z)-2-amino-5-(pent-2-en-1-yl)thiophene-3-carboxylate

methyl (Z)-2-amino-5-(pent-2-en-1-yl)thiophene-3-carboxylate

Conditions
ConditionsYield
With sulfur; triethylamine for 12h; Gewald Aminoheterocycles Synthesis; Reflux; Inert atmosphere;86%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

acetylenemagnesium bromide
4301-14-8

acetylenemagnesium bromide

(Z)-non-6-en-1-yn-3-ol

(Z)-non-6-en-1-yn-3-ol

Conditions
ConditionsYield
In tetrahydrofuran at 0℃; for 5h;86%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

1-phenylsulfonyl-2-propanone
5000-44-2

1-phenylsulfonyl-2-propanone

(7Z)-4-hydroxy-1-phenylsulfonyl-7-decen-2-one
797752-54-6

(7Z)-4-hydroxy-1-phenylsulfonyl-7-decen-2-one

Conditions
ConditionsYield
Stage #1: 1-phenylsulfonyl-2-propanone With N,N,N,N,N,N-hexamethylphosphoric triamide; lithium diisopropyl amide In tetrahydrofuran; hexane at 0℃; for 4h;
Stage #2: (Z)-4-heptenal In tetrahydrofuran; hexane at 0 - 20℃; Further stages.;		85%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(R,Z)-hept-4-ene-1,2-diol
1214888-17-1

(R,Z)-hept-4-ene-1,2-diol

Conditions
ConditionsYield
Stage #1: (Z)-4-heptenal With Nitrosobenzene; L-proline In chloroform at 0℃; for 2h;
Stage #2: With sodium tetrahydroborate In ethanol; chloroform at 0℃; for 2h;
Stage #3: With acetic acid; zinc In ethanol at 20℃; for 16h;		84%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(Z)-4-hepten-1-ol
6191-71-5

(Z)-4-hepten-1-ol

Conditions
ConditionsYield
With sodium tetrahydroborate In methanol at 0℃; for 0.5h;84%
1-benzofurane
271-89-6

1-benzofurane

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

(Z)-1-(benzofuran-2-yl)hept-4-en-1-ol

(Z)-1-(benzofuran-2-yl)hept-4-en-1-ol

Conditions
ConditionsYield
Stage #1: 1-benzofurane With n-butyllithium In diethyl ether; hexane at -78 - 20℃; for 3.75h; Inert atmosphere;
Stage #2: (Z)-4-heptenal In diethyl ether; hexane at -78℃; for 1.5h; Inert atmosphere;		84%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

2-(but-3-en-2-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

2-(but-3-en-2-yl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

(S,8Z)-undeca-2,8-dien-5-ol

(S,8Z)-undeca-2,8-dien-5-ol

Conditions
ConditionsYield
With (R)-10-camphorsulfonic acid In dichloromethane at 25℃; for 96h;83%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

methylmagnesium bromide
75-16-1

methylmagnesium bromide

Conditions
ConditionsYield
Stage #1: (Z)-4-heptenal; methylmagnesium bromide In tetrahydrofuran; toluene at -78 - 20℃;
Stage #2: With water; ammonium chloride In tetrahydrofuran; toluene		83%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

4-flourophenylmagnesium bromide
352-13-6

4-flourophenylmagnesium bromide

(Z)-1-(4-fluorophenyl)hept-4-en-1-ol

(Z)-1-(4-fluorophenyl)hept-4-en-1-ol

Conditions
ConditionsYield
In tetrahydrofuran; diethyl ether at 0 - 20℃; for 1h;83%
cyclohexenone
930-68-7

cyclohexenone

(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

2-((R,Z)-1-hydroxyhept-4-enyl)cyclohex-2-enone

2-((R,Z)-1-hydroxyhept-4-enyl)cyclohex-2-enone

Conditions
ConditionsYield
Stage #1: cyclohexenone; (R)-1-(3,5-bis(trifluoromethyl)phenyl)-3-(1-(2-(dimethylamino)naphthalen-1-yl)naphthalen-2-yl)thiourea In acetonitrile at 0℃; for 0.166667h; Baylis-Hillman Reaction;
Stage #2: (Z)-4-heptenal In acetonitrile for 72h; Product distribution / selectivity;		82%
(Z)-4-heptenal
6728-31-0

(Z)-4-heptenal

eschenmoser's salt
33797-51-2

eschenmoser's salt

(Z)-2-methylenehept-4-enal

(Z)-2-methylenehept-4-enal

Conditions
ConditionsYield
With triethylamine In dichloromethane at 20℃; for 15h;80%

(Z)-4-Heptenal Specification

The 4-Heptenal, (4Z)-, with the CAS registry number 67284-57-5, is also known as 4-cis-Heptenal. It belongs to the product categories of Alphabetical Listings; Flavors and Fragrances; G-H; Alpha Sort; E-L; Volatiles/Semivolatiles. Its EINECS number is 229-779-7. This chemical's molecular formula is C7H12O and formula weight is 112.17. What's more, its IUPAC name is (Z)-hept-4-enal. It is flammable, so you should keep it away from sources of ignition - No smoking. Its storage temperature is 0-6°C.

Physical properties of 4-Heptenal, (4Z)- are: (1)ACD/LogP: 2.17; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.427; (8)Molar Refractivity: 34.72 cm3; (9)Molar Volume: 135 cm3; (10)Surface Tension: 26.6 dyne/cm; (11)Density: 0.83 g/cm3; (12)Flash Point: 35.2 °C; (13)Enthalpy of Vaporization: 38.84 kJ/mol; (14)Boiling Point: 151.6 °C at 760 mmHg; (15)Vapour Pressure: 3.64 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCC=CCCC=O
(2)Isomeric SMILES: CC/C=C\CCC=O
(3)InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-4,7H,2,5-6H2,1H3/b4-3-
(4)InChIKey: VVGOCOMZRGWHPI-ARJAWSKDSA-N

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