2-Heptylcyclopentanone supplier

Name
2-N-HEPTYLCYCLOPENTANONE
EINECS 205-273-1
CAS No. 137-03-1
Article Data23
CAS DataBase
Density 0.888 g/cm³
Solubility 31mg/L at 24℃
Melting Point
Formula C₁₂H₂₂O
Boiling Point 251.509 °C at 760 mmHg
Molecular Weight 182.306
Flash Point 98.565 °C
Transport Information
Appearance Colorless to slight yellow liquid
Safety 26-37
Risk Codes 36/37/38
Molecular Structure
Hazard Symbols
Synonyms 2-(n-Heptyl)cyclopentanone;2-Heptylcyclopentan-1-one;Alismone;NSC 78468;
PSA 17.07000
LogP 3.71610

Synthetic route

: 592-76-7
1-Heptene

: 120-92-3
cyclopentanone

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
With tert.-butylhydroperoxide at 150 - 160℃; under 12000.9 - 13501.1 Torr;	75%
With (t-BuO)2 at 140 - 150℃;	70%
With di-tert-butyl peroxide
With di-tert-butyl peroxide at 140 - 160℃; Autoclave;

: 37443-05-3
2-heptyl-adipic acid

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
With acetic anhydride

: 39189-74-7
2-heptylidenecyclopentan-1-one

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal
Ir(CO)(PPh3)2Cl at 240℃;

: 57138-07-5
1-heptyl-2-oxo-cyclopentanecarboxylic acid ethyl ester

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
With sulfuric acid
Multi-step reaction with 2 steps 1: ethanolic KOH-solution 2: acetic acid anhydride View Scheme

: N'-[2-Heptyl-cyclopent-(E)-ylidene]-N,N-dimethyl-hydrazine

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
In tetrahydrofuran; hydrogenchloride; hexane Yield given;

1-heptylidene-cyclopentanone-(2): 1-heptylidene-cyclopentanone-(2)

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Hydrogenation;

: 14090-60-9
2-cyclopentylidene-1,1-dimethylhydrazine

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) n-BuLi / 1.) THF, hexane, -5 deg C, 1 h, 2.) THF, hexane, rt, 20 h 2: aq. HCl; tetrahydrofuran; hexane View Scheme

: 120-92-3
cyclopentanone

2-methyl-phenethyl magnesium chloride: 2-methyl-phenethyl magnesium chloride

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 91 percent / trifluoroacetic acid; benzene / 5 h / Heating 2: 1.) n-BuLi / 1.) THF, hexane, -5 deg C, 1 h, 2.) THF, hexane, rt, 20 h 3: aq. HCl; tetrahydrofuran; hexane View Scheme

: 4282-40-0
1-Iodoheptane

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: sodium ethylate 2: ethanolic KOH-solution 3: acetic acid anhydride View Scheme

: 111-71-7
heptanal

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: (i) aq. KOH, (ii) oxalic acid 2: H2 / Pd-C View Scheme
Multi-step reaction with 2 steps 1: (i) benzene, (ii) aq. HCl 2: Ir(CO)(PPh3)2Cl / 240 °C View Scheme

: 629-04-9
1-Bromoheptane

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: K2CO3 / acetone / Heating 2: aq. H2SO4 View Scheme

: 611-10-9
2-ethoxycarbonyl-1-cyclopentanone

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: K2CO3 / acetone / Heating 2: aq. H2SO4 View Scheme

: 111-71-7
heptanal

: 120-92-3
cyclopentanone

: 137-03-1
2-heptylcyclopentanone

Conditions

Conditions	Yield
With hydrogen at 140℃; under 26252.6 Torr; for 6.66667h; Autoclave;	71 %Chromat.

: 137-03-1
2-heptylcyclopentanone

: 713-95-1
5-dodecanolide

Conditions

Conditions	Yield
With sodium hydrogencarbonate; magnesium monoperoxyphthalate hexahydrate In methanol; water for 24h; Ambient temperature;	98%
With dihydrogen peroxide; tungsten(VI) oxide In acetonitrile at 40℃; for 12h; Time; Reagent/catalyst;	92%
With dihydrogen peroxide; lithium acetate In water; Ethyl propionate at 110℃; for 6h; Baeyer-Villiger Oxidation; Heating / reflux;	91%

: 137-03-1
2-heptylcyclopentanone

: 2449-05-0
dibenzyl azodicarboxylate

: dibenzyl (S)-1-(1-heptyl-2-oxocyclopentyl)hydrazine-1,2-dicarboxylate

Conditions

Conditions	Yield
With (S)-3,3'-bis(9-anthracenyl)-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate In acetonitrile at 20℃; for 48h; enantioselective reaction;	88%

: 137-03-1
2-heptylcyclopentanone

A: 713-95-1
5-dodecanolide

B: 3637-16-9
5-oxododecanoic acid

C: 7779-95-5
5-hydroxydodecanoic acid

Conditions

Conditions	Yield
With water; dihydrogen peroxide at 40℃; for 12h; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation;	A 81% B n/a C n/a

...Expand

: 57-55-6
propylene glycol

: 137-03-1
2-heptylcyclopentanone

: 1337968-36-1
2-methyl-6-heptyl-1,4-dioxaspiro[4.4]nonane

Conditions

Conditions	Yield
With P0.17Mo2.4CoBr0.27O6.8 In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 6h;	80%
With GdPO4*(MoO2)0.5PMo12O40 In toluene Reflux; Dean-Stark;	80%

: 137-03-1
2-heptylcyclopentanone

: 109-73-9
N-butylamine

: 134852-97-4
N-butylimino-2-heptylcyclopentane

Conditions

Conditions	Yield
In benzene Heating;	78%

: 137-03-1
2-heptylcyclopentanone

: 59726-51-1
δ-dodecalactone

Conditions

Conditions	Yield
With dihydrogen peroxide; molybdenum(VI) oxide In water at 40℃; for 12h; Reagent/catalyst; Baeyer-Villiger Ketone Oxidation;	78%

: 137-03-1
2-heptylcyclopentanone

A: 713-95-1
5-dodecanolide

B: 59726-51-1
δ-dodecalactone

Conditions

Conditions	Yield
With Calcium tetrakis(pentafluorophenyl)borate; dihydrogen peroxide; oxalic acid In water; 1,2-dichloro-ethane at 50℃; for 10h; Reagent/catalyst;	A 65% B 23%

: 137-03-1
2-heptylcyclopentanone

: 107-21-1
ethylene glycol

: 1337968-22-5
6-heptyl-1,4-dioxaspiro[4.4]nonane

Conditions

Conditions	Yield
With chlorinated KU-23 In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 6h;	64%
With GdPO4*(MoO2)0.5PMo12O40 In toluene Reflux; Dean-Stark;	54.7%

: 137-03-1
2-heptylcyclopentanone

: 104-94-9
4-methoxy-aniline

: N-(4-methoxyphenyl)-5-oxododecanamide

Conditions

Conditions	Yield
With 2,2,6,6-tetramethyl-piperidine; trifluorormethanesulfonic acid; oxygen In m-xylene at 130℃; under 760.051 Torr; for 6h; Sealed tube;	61%

: 18826-95-4, 107-88-0
1.3-butanediol

: 137-03-1
2-heptylcyclopentanone

: 1337968-37-2
1-heptyl-7-methyl-6,10-dioxaspiro[4.5]decane

Conditions

Conditions	Yield
With P0.17Mo2.4CoBr0.27O6.8 In 5,5-dimethyl-1,3-cyclohexadiene at 130℃; for 6h;	59%

: 137-03-1
2-heptylcyclopentanone

: 100-51-6
benzyl alcohol

: benzyl 5-oxododecanoate

Conditions

Conditions	Yield
With sulfuric acid; aurin; oxygen In toluene at 20℃; for 24h; Schlenk technique; Irradiation;	47%

: 137-03-1
2-heptylcyclopentanone

: 105-56-6
ethyl 2-cyanoacetate

: ethyl cyano(2-heptylcyclopentylidene)ethanoate

Conditions

Conditions	Yield
With ammonium acetate; acetic acid In toluene for 90h; Knoevenagel Condensation; Reflux; Dean-Stark;	37%

: 32368-19-7
1,2-diphenyl-2-methylthio-1-ethanone

: 137-03-1
2-heptylcyclopentanone

A: 1287312-99-5
2-heptyl-2-(methylthio)cyclopentanone

: (2RS,5RS)-2-heptyl-5-(methylthio)cyclopentanone

: (2RS,5SR)-2-heptyl-5-(methylthio)cyclopentanone

Conditions

Conditions	Yield
With hydridotetakis(triphenylphosphine)rhodium(I); Dimethyldisulphide; 1,2-bis-(diphenylphosphino)ethane In tetrahydrofuran at 90℃; for 3h; Inert atmosphere; regioselective reaction;	A 30% B 5% C 13%

...Expand

: 137-03-1
2-heptylcyclopentanone

A: 37172-74-0
2-heptyl-2-cyclopenten-1-one

B: 39189-74-7
(E)-2-n-heptylidenecyclopentanone

Conditions

Conditions	Yield
With iron(III) chloride In ethanol; water for 2.5h; Heating;	A 25% B n/a

: 137-03-1
2-heptylcyclopentanone

: 76946-27-5
2-methoxymethylpyrrolidine

: 2-[2-(methoxymethyl)pyrrolidin-1-yl]-3-heptylcyclopent-2-en-1-one

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene for 120h; Reflux; Dean-Stark;	11%

2-Heptylcyclopentanone Chemical Properties

Molecular Formula: C₁₂H₂₂O
Molar mass: 182.3 g/mol
EINECS: 205-273-1
Density: 0.887 g/cm³
Flash Point: 98.6 °C
Index of Refraction: 1.454
Boiling Point: 251.5 °C at 760 mmHg
Vapour Pressure: 0.0204 mmHg at 25 °C
Structure of Cyclopentanone, 2-heptyl- (CAS NO.137-03-1):

XLogP3-AA: 4
H-Bond Donor: 0
H-Bond Acceptor: 1
IUPAC Name of Cyclopentanone, 2-heptyl- (CAS NO.137-03-1): 2-Heptylcyclopentan-1-one
Canonical SMILES: CCCCCCCC1CCCC1=O
InChI: InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3
InChIKey: PJXHBTZLHITWFX-UHFFFAOYSA-N

2-Heptylcyclopentanone Toxicity Data With Reference

1.	skn-rbt 500 mg/24H MLD	FCTXAV Food and Cosmetics Toxicology. 13 (1975),449.
2.	orl-rat LD50:>5 g/kg	FCTXAV Food and Cosmetics Toxicology. 13 (1975),452.
3.	skn-rbt LD50:5000 mg/kg	FCTXAV Food and Cosmetics Toxicology. 13 (1975),452.

2-Heptylcyclopentanone Consensus Reports

Reported in EPA TSCA Inventory.

2-Heptylcyclopentanone Safety Profile

Mildly toxic by ingestion and skin contact. A skin irritant. When heated to decomposition it emits acrid smoke and fumes. See also KETONES.

Risk Statements:
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37:Wear suitable gloves.

2-Heptylcyclopentanone Specification

Cyclopentanone, 2-heptyl- ,its cas register number is 137-03-1. Cyclopentanone, 2-heptyl- (CAS NO.137-03-1) also can be called 2-Heptylcyclopentanone ; alpha-Heptyl cyclopentanone ; 2-Heptylcyclopentan-1-one and 2-n-Heptylcyclopentanone .

Product Name

2-N-HEPTYLCYCLOPENTANONE

Synthetic route

2-Heptylcyclopentanone Chemical Properties

2-Heptylcyclopentanone Toxicity Data With Reference

2-Heptylcyclopentanone Consensus Reports

2-Heptylcyclopentanone Safety Profile

2-Heptylcyclopentanone Specification

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