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| CAS No.: | 629-31-2 |
|---|---|
| Name: | heptanal oxime |
| Article Data: | 21 |
| Molecular Structure: | |
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|
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| Formula: | C7H15 N O |
| Molecular Weight: | 129.202 |
| Synonyms: | Enanthaldoxime;Heptanoxime; NSC 2191; n-Heptanal oxime |
| Density: | 0.88±0.1 g/cm3 (20 ºC 760 Torr) |
| Melting Point: | 57.5℃ |
| Boiling Point: | 195℃ |
| Flash Point: | 99.7±6.3℃ |
| Safety: | Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx. |
| PSA: | 32.59000 |
| LogP: | 2.41680 |
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| 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 | Yield |
|---|---|
| With tetrabutylammonium tetrafluoroborate In acetic acid; acetonitrile Reduction; Electrolysis; | 94% |
| 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 | 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. |
| 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 |
| 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 |
| 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% |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite In dichloromethane for 240h; Ambient temperature; | 95% |
| 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% |
| 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; |
- Total:22 Page 1 of 1 1
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Chemistry
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
Uses
Enanthaldoxime (CAS NO.629-31-2) is used in organic synthesis.
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%.
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. |
Safety Profile
Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.
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.