Enanthaldoxime supplier | CasNO.629-31-2

Name
heptanal oxime
EINECS
CAS No. 629-31-2
Article Data21
CAS DataBase
Density 0.88±0.1 g/cm3 (20 ºC 760 Torr)
Solubility
Melting Point 57.5℃
Formula C7H15 N O
Boiling Point 195℃
Molecular Weight 129.202
Flash Point 99.7±6.3℃
Transport Information
Appearance
Safety Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NO_x.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Enanthaldoxime;Heptanoxime; NSC 2191; n-Heptanal oxime
PSA 32.59000
LogP 2.41680

Synthetic route

: 111-71-7
heptanal

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With acetic acid; acetone oxime at 110℃; for 1.5h;	100%
With acetylhydroxamic acid; boron trifluoride diethyl etherate In methanol for 0.1h; Microwave irradiation; Sealed tube;	82%
With hydroxylamine hydrochloride; sodium acetate In ethanol; water at 0 - 20℃;	76%

: 150367-10-5, 78346-64-2
1-nitro-1-heptene

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With tetrabutylammonium tetrafluoroborate In acetic acid; acetonitrile Reduction; Electrolysis;	94%

: 693-39-0
1-nitroheptane

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With carbon monoxide; water; copper (I) acetate; Trimethylenediamine

: 150367-10-5
(E)-1-nitro-1-heptene

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With sodium dithionite; 1,1’-di-n-octyl-4,4’-bipyridinium dibromide In water; ethyl acetate	78.7 % Chromat.
With sodium dithionite; 1,1’-di-n-octyl-4,4’-bipyridinium dibromide In water; ethyl acetate Product distribution; Mechanism; chemical and photochemical reduction of other nitroalkenes; var. cond.;	78.7 % Chromat.

: 6302-74-5
1-nitroheptan-2-ol

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 75 percent / trifluoroacetic acid anhydride; Et3N / CH2Cl2 / 0.83 h 2: 94 percent / n-Bu4NBF4 / acetonitrile; acetic acid / Electrolysis View Scheme

: 66-25-1
hexanal

CH2C(OSiMe3)CHCH3-TiCp2: CH2C(OSiMe3)CHCH3-TiCp2

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / KOBu-t / tetrahydrofuran; 2-methyl-propan-2-ol 2: 75 percent / trifluoroacetic acid anhydride; Et3N / CH2Cl2 / 0.83 h 3: 94 percent / n-Bu4NBF4 / acetonitrile; acetic acid / Electrolysis View Scheme

: 629-31-2
1-heptanal oxime

: 629-08-3
heptanenitrile

Conditions

Conditions	Yield
With chlorosulfonic acid In toluene at 90℃; for 0.5h;	99%
With N-trifluoroacetylimidazole In tetrahydrofuran for 2h; Heating;	96%
With cerium(IV) oxide In o-xylene at 160℃; for 2h; Dean-Stark; Inert atmosphere;	95%

: 629-31-2
1-heptanal oxime

: 4141-48-4
allyldiphenylphosphine oxide

: 5-diphenylphosphinoylmethyl-3-hexyl-4,5-dihydroisoxazole

Conditions

Conditions	Yield
With sodium hypochlorite In dichloromethane for 240h; Ambient temperature;	95%

: 629-31-2
1-heptanal oxime

: 111-71-7
heptanal

Conditions

Conditions	Yield
With poly[4-vinyl-N,N-dichlorobenzenesulfonamide] In tetrachloromethane at 40℃; for 5h;	90%
With CuCl*Kieselghur; oxygen In dichloromethane at 20℃; for 0.416667h;	89%
With iron(III) chloride In N,N-dimethyl-formamide at 25℃; for 0.2h; sonication;	86%

: 629-31-2
1-heptanal oxime

: 2912-94-9
N-(n-heptyl)hydroxylamine

Conditions

Conditions	Yield
With butyl triphenylphosphonium tetraborate at 20℃; for 0.2h;	89%
With 1-benzyl-1-azonia-4-azabicyclo[2.2.2]octane tetrahydroborate In tert-butyl alcohol at 20℃; for 0.6h; Reduction;	83%
With hydrogenchloride; sodium cyanoborohydride In methanol
With sodium tetrahydroborate; acetic acid In tetrahydrofuran at 20℃; for 4h; Reduction;
With triethylsilane In chloroform Reduction;

: 629-31-2
1-heptanal oxime

: 100-46-9
benzylamine

: 55917-07-2
heptanoic acid benzylamide

Conditions

Conditions	Yield
With nickel(II) chloride hexahydrate In para-xylene at 155℃; for 18h; Inert atmosphere;	89%

: 111-71-7
heptanal

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With acetic acid; acetone oxime at 110℃; for 1.5h;	100%
With acetylhydroxamic acid; boron trifluoride diethyl etherate In methanol for 0.1h; Microwave irradiation; Sealed tube;	82%
With hydroxylamine hydrochloride; sodium acetate In ethanol; water at 0 - 20℃;	76%

: 150367-10-5, 78346-64-2
1-nitro-1-heptene

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With tetrabutylammonium tetrafluoroborate In acetic acid; acetonitrile Reduction; Electrolysis;	94%

: 693-39-0
1-nitroheptane

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With carbon monoxide; water; copper (I) acetate; Trimethylenediamine

: 150367-10-5
(E)-1-nitro-1-heptene

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
With sodium dithionite; 1,1’-di-n-octyl-4,4’-bipyridinium dibromide In water; ethyl acetate	78.7 % Chromat.
With sodium dithionite; 1,1’-di-n-octyl-4,4’-bipyridinium dibromide In water; ethyl acetate Product distribution; Mechanism; chemical and photochemical reduction of other nitroalkenes; var. cond.;	78.7 % Chromat.

: 6302-74-5
1-nitroheptan-2-ol

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 75 percent / trifluoroacetic acid anhydride; Et3N / CH2Cl2 / 0.83 h 2: 94 percent / n-Bu4NBF4 / acetonitrile; acetic acid / Electrolysis View Scheme

: 66-25-1
hexanal

CH2C(OSiMe3)CHCH3-TiCp2: CH2C(OSiMe3)CHCH3-TiCp2

: 629-31-2
1-heptanal oxime

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 99 percent / KOBu-t / tetrahydrofuran; 2-methyl-propan-2-ol 2: 75 percent / trifluoroacetic acid anhydride; Et3N / CH2Cl2 / 0.83 h 3: 94 percent / n-Bu4NBF4 / acetonitrile; acetic acid / Electrolysis View Scheme

: 629-31-2
1-heptanal oxime

: 629-08-3
heptanenitrile

Conditions

Conditions	Yield
With chlorosulfonic acid In toluene at 90℃; for 0.5h;	99%
With N-trifluoroacetylimidazole In tetrahydrofuran for 2h; Heating;	96%
With cerium(IV) oxide In o-xylene at 160℃; for 2h; Dean-Stark; Inert atmosphere;	95%

: 629-31-2
1-heptanal oxime

: 4141-48-4
allyldiphenylphosphine oxide

: 5-diphenylphosphinoylmethyl-3-hexyl-4,5-dihydroisoxazole

Conditions

Conditions	Yield
With sodium hypochlorite In dichloromethane for 240h; Ambient temperature;	95%

: 629-31-2
1-heptanal oxime

: 111-71-7
heptanal

Conditions

Conditions	Yield
With poly[4-vinyl-N,N-dichlorobenzenesulfonamide] In tetrachloromethane at 40℃; for 5h;	90%
With CuCl*Kieselghur; oxygen In dichloromethane at 20℃; for 0.416667h;	89%
With iron(III) chloride In N,N-dimethyl-formamide at 25℃; for 0.2h; sonication;	86%

: 629-31-2
1-heptanal oxime

: 2912-94-9
N-(n-heptyl)hydroxylamine

Conditions

Conditions	Yield
With butyl triphenylphosphonium tetraborate at 20℃; for 0.2h;	89%
With 1-benzyl-1-azonia-4-azabicyclo[2.2.2]octane tetrahydroborate In tert-butyl alcohol at 20℃; for 0.6h; Reduction;	83%
With hydrogenchloride; sodium cyanoborohydride In methanol
With sodium tetrahydroborate; acetic acid In tetrahydrofuran at 20℃; for 4h; Reduction;
With triethylsilane In chloroform Reduction;

: 629-31-2
1-heptanal oxime

: 100-46-9
benzylamine

: 55917-07-2
heptanoic acid benzylamide

Conditions

Conditions	Yield
With nickel(II) chloride hexahydrate In para-xylene at 155℃; for 18h; Inert atmosphere;	89%

: 629-31-2
1-heptanal oxime

: 116601-14-0
5-n-hexyl-1H-tetrazole

Conditions

Conditions	Yield
With diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In 5,5-dimethyl-1,3-cyclohexadiene for 16h; Solvent; Reflux; Green chemistry;	89%
With diphenyl phosphoryl azide; 1,8-diazabicyclo[5.4.0]undec-7-ene In toluene for 48h; Reflux;	40%

: 629-31-2
1-heptanal oxime

: 628-62-6
heptanamide

Conditions

Conditions	Yield
With [RuCl2(η2-C6H6){P(NMe2)3}]; water at 100℃; for 3h; Inert atmosphere; Sealed tube;	88%
With [PdCl2{κ2-(P,N)-2-Ph2PC6H4CH=NOH}] In water at 100℃; for 24h; Reagent/catalyst; Inert atmosphere; Sealed tube;	84%
With cis,cis,trans-[RuCl2{κ2-(P,N)-2-Ph2PC6H4CH=NOH}2] In water at 100℃; for 5h; Sealed tube; Inert atmosphere;	84%

: 629-31-2
1-heptanal oxime

: 13303-58-7
(1-methyl-2-propenyl)diphenylphosphine oxide

: 136679-74-8, 136679-85-1
(1'R*,5R*)-5-(1'-diphenylphosphinoylethyl)-3-hexyl-4,5-dihydroisoxazole

: 136679-74-8, 136679-85-1
(1'R*,5S*)-5-(1'-diphenylphosphinoylethyl)-3-hexyl-4,5-dihydroisoxazole

Conditions

Conditions	Yield
With sodium hypochlorite In dichloromethane for 168h; Ambient temperature;	A 77% B 30%

...Expand

: 67-56-1
methanol

: 629-31-2
1-heptanal oxime

: 3400-24-6
N-methylheptanamide

Conditions

Conditions	Yield
With C54H43ClN3P2Ru(1+)*F6P(1-); caesium carbonate In toluene at 140℃; for 48h; Inert atmosphere; Schlenk technique; Green chemistry;	74%

: 629-31-2
1-heptanal oxime

: 30406-18-9
heptanohydroxamic acid

Conditions

Conditions	Yield
With [hydroxy(tosyloxy)iodo]benzene In chloroform at 20 - 60℃; for 0.666667h;	68%

: 77-77-0
Divinyl sulfone

: 629-31-2
1-heptanal oxime

: 8-hexyl-7-oxa-4-thia-1-aza-bicyclo[3.2.1]octane 4,4-dioxide

Conditions

Conditions	Yield
With potassium chloride In neat (no solvent) for 4h; Milling; Green chemistry;	68%

: 629-31-2
1-heptanal oxime

: 3240-34-4
[bis(acetoxy)iodo]benzene

: 19520-62-8
heptanoic acid acetoxy-amide

Conditions

Conditions	Yield
In acetonitrile at 20 - 60℃; for 0.666667h;	66%

: 629-31-2
1-heptanal oxime

: 2-(acetoxymethyl)-5-(2-amino-6-ethynyl-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

: 2-(acetoxymethyl)-5-(2-amino-6-(3-hexylisoxazol-5-yl)-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

Conditions

Conditions	Yield
Stage #1: 1-heptanal oxime With pyridine; N-chloro-succinimide In dichloromethane at 40℃; for 0.333333h; Inert atmosphere; Stage #2: 2-(acetoxymethyl)-5-(2-amino-6-ethynyl-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate With triethylamine In dichloromethane at 20℃; for 16h; Inert atmosphere;	64%

: 629-31-2
1-heptanal oxime

: 111-81-9
Methyl 10-undecenoate

: 394724-71-1
5-(9-methyl nonanoate)-3-hexyl-Δ2-isoxazoline

Conditions

Conditions	Yield
With sodium hypochlorite; triethylamine In dichloromethane at 10 - 20℃; for 4h;	63%

: 292638-84-7
styrene

: 629-31-2
1-heptanal oxime

: 119656-89-2
3-hexyl-5-phenyl-2-isoxazoline

Conditions

Conditions	Yield
With sodium iodide In methanol Ambient temperature; platinum electrodes, electrolysis at constant current;	56%

: 629-31-2
1-heptanal oxime

: 111-68-2
1-Heptylamine

Conditions

Conditions	Yield
With propylamine; lithium; tert-butyl alcohol In ethylenediamine at 20 - 53℃; for 1.75h; Reduction;	55%
With ethanol; platinum under 2206.5 Torr; Hydrogenation;
With ethanol; sodium

: 629-31-2
1-heptanal oxime

: 106-95-6
allyl bromide

: 244176-60-1
5-bromomethyl-3-hexyl-Δ2-isoxazoline

Conditions

Conditions	Yield
With pyridine; sodium hypochlorite In chloroform at 0℃; for 2h; Cycloaddition;	50%

: 629-31-2
1-heptanal oxime

: 115852-13-6
methyl 2-methoxy-5-phenyl-furan-3-carboxylate

: (E)-1-hydroperoxy-N-<3,3-(dimethoxycarbonyl)-1-phenyl-2-propenylidene>heptylamine N-oxide

Conditions

Conditions	Yield
With oxygen; thiamine diphosphate In dichloromethane at -20℃; for 1.5h; Irradiation;	35%

: 74-90-8
hydrogen cyanide

: 629-31-2
1-heptanal oxime

: 16603-47-7
2-hydroxyamino-octanenitrile

: 629-31-2
1-heptanal oxime

: 2470-68-0
diheptylamine

Conditions

Conditions	Yield
With 1-Heptylamine; nickel kieselguhr; methyl cyclohexane at 100 - 125℃; under 73550.8 - 110326 Torr; Hydrogenation;
With ammonia; hydrogen; platinum at 25℃; under 2280 Torr; Hydrogenation;

: 629-31-2
1-heptanal oxime

A: 2470-68-0
diheptylamine

B: 111-68-2
1-Heptylamine

Conditions

Conditions	Yield
With diethyl ether; nickel kieselguhr at 100 - 125℃; under 73550.8 - 110326 Torr; Hydrogenation;
With ethanol; nickel kieselguhr at 100 - 125℃; under 73550.8 - 110326 Torr; Hydrogenation;
With ethanol; nickel at 15 - 18℃; Hydrogenation;
With nickel kieselguhr; methyl cyclohexane at 100 - 125℃; under 73550.8 - 110326 Torr; Hydrogenation;

: 629-31-2
1-heptanal oxime

: 693-39-0
1-nitroheptane

Conditions

Conditions	Yield
With trifluoroacetyl peroxide
(i) Cl2, (ii) O2, O3, (iii) H2, aq. NaOH, Pd-C; Multistep reaction;

: 629-31-2
1-heptanal oxime

: 1-chloro-1-nitroso-heptane

Conditions

Conditions	Yield
With diethyl ether; nitrosylchloride

: 629-31-2
1-heptanal oxime

: 108-24-7
acetic anhydride

: 629-08-3
heptanenitrile

: 629-31-2
1-heptanal oxime

: 100-44-7
benzyl chloride

: 105798-17-2
heptanal-(N-benzyl oxime )

Conditions

Conditions	Yield
With sodium ethanolate

: 629-31-2
1-heptanal oxime

: 141-52-6
sodium ethanolate

: 75-03-6
ethyl iodide

: heptanal-(O-ethyl oxime )

...Expand

: 629-31-2
1-heptanal oxime

: 75-36-5
acetyl chloride

: 629-08-3
heptanenitrile

: 629-31-2
1-heptanal oxime

: 74-88-4
methyl iodide

: 15813-99-7
heptanal-(O-methyl oxime )

Conditions

Conditions	Yield
With silver(l) oxide

Enanthaldoxime Chemical Properties

Molecule structure of Enanthaldoxime (CAS NO.629-31-2) :

IUPAC Name: (NE)-N-heptylidenehydroxylamine
Molecular Weight: 129.2001 g/mol
Molecular Formula: C₇H₁₅NO
Density: 0.88 g/cm³
Melting Point: 57.5 deg C
Flash Point: 99.7 °C
Boiling Point: 194.9 °C at 760 mmHg
Appreance: white flaky crystal
Index of Refraction: 1.44
Molar Refractivity: 38.52 cm³
Molar Volume: 146 cm³
Polarizability: 15.27*10^-24 cm³
Surface Tension: 30.2 dyne/cm
Enthalpy of Vaporization: 47.52 kJ/mol
Vapour Pressure: 0.186 mmHg at 25 °C
log P (octanol-water): 2.250
Atmospheric OH Rate Constant: 9.35E-12 cm³/molecule-sec
XLogP3-AA: 2.4
H-Bond Donor: 1
H-Bond Acceptor: 2
Rotatable Bond Count: 5
Tautomer Count: 2
Exact Mass: 129.115364
MonoIsotopic Mass: 129.115364
Topological Polar Surface Area: 32.6
Heavy Atom Count: 9
Complexity: 71.3
Canonical SMILES: CCCCCCC=NO
Isomeric SMILES: CCCCCC/C=N/O
InChI: InChI=1S/C7H15NO/c1-2-3-4-5-6-7-8-9/h7,9H,2-6H2,1H3/b8-7+
InChIKey: BNYNJIKGRPHFAM-BQYQJAHWSA-N
EINECS: 211-086-6

Enanthaldoxime Uses

Enanthaldoxime (CAS NO.629-31-2) is used in organic synthesis.

Enanthaldoxime Production

To 348g (5mol) hydroxylamine hydrochloride, 600ml water and 460g (4mol) Heptanal with stirring, dropping sodium carbonate aqueous solution (265g sodium carbonate plus 500ml water) to control the feeding speed, the reaction temperature does not exceed 45 °C , charging complete, stir 1h at room temperature. Separation of reaction products in the reservoir, vacuum distillation, collecting 103-107 °C (2.13kPa) fraction, get 420-480g heptanal oxime. Yield of 81% -93%.

Enanthaldoxime Toxicity Data With Reference

1.		orl-rat LD50:1045 mg/kg		TOKSVE Toksikologicheskii Vestnik.(5),(1994),41.
2.		orl-mus LD50:1 g/kg		TOKSVE Toksikologicheskii Vestnik.(5),(1994),41.

Enanthaldoxime Safety Profile

Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NO_x.

Enanthaldoxime Specification

Enanthaldoxime (CAS NO.629-31-2) is also called 3-01-00-02850 (Beilstein Handbook Reference) ; BRN 1721246 ;
Heptanal oxime ; NSC 2191 . Enanthaldoxime (CAS NO.629-31-2) is insoluble in water, soluble in ethanol and ethyl ether.

Product Name

heptanal oxime

Synthetic route

Enanthaldoxime Chemical Properties

Enanthaldoxime Uses

Enanthaldoxime Production

Enanthaldoxime Toxicity Data With Reference

Enanthaldoxime Safety Profile

Enanthaldoxime Specification

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