ChemicalBook--->CAS DataBase List--->4494-16-0

4494-16-0

4494-16-0 Structure

4494-16-0 Structure
IdentificationBack Directory
[Name]

8-Hexadecene-1,16-dicarboxylic acid
[CAS]

4494-16-0
[Synonyms]

Homocivetic acid
9-Octadecenedioic acid
Octadec-9-enedioic acid
Octadecane-9-enedioic acid
(Z)-octadec-9-enedioic acid
1,18-Octadec-9-enedioic acid
Octadec-9-ene-1,18-dioic acid
Octadecane-9-ene-1,18-dioic acid
8-Hexadecene-1,16-dicarboxylic aci
8-Hexadecene-1,16-dicarboxylic acid
Hexadec-8-ene-1,16-dicarboxylic acid
TIANFU-CHEM 8-Hexadecene-1,16-dicarboxylic acid
[EINECS(EC#)]

802-122-7
[Molecular Formula]

C18H32O4
[MDL Number]

MFCD23135466
[MOL File]

4494-16-0.mol
[Molecular Weight]

312.44
Chemical PropertiesBack Directory
[Melting point ]

102.5-103.5℃ (ethyl acetate )
[Boiling point ]

426.4±20.0 °C(Predicted)
[density ]

1.012±0.06 g/cm3(Predicted)
[vapor pressure ]

0-0.36Pa at 20℃
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

Solid
[pka]

4.48±0.10(Predicted)
[Appearance]

White to off-white Solid
[LogP]

2.4-5.91 at 23℃ and pH2
Safety DataBack Directory
[REACH Registrations]

Inactive
Hazard InformationBack Directory
[Uses]

Octadec-9-enedioic Acid is a potential antioxidant and antimicrobial agent.
[Synthesis]

Oleic acid

112-80-1

8-Hexadecene-1,16-dicarboxylic acid

4494-16-0

9-OCTADECENE

5557-31-3

Oleic acid ((3b), 89 g (90%, 0.315 mol) was transferred via syringe into a 250 mL three-necked round-bottomed flask and vented with nitrogen for 0.5 hours. Subsequently, 1,3-bis(2,4,6-trimethylphenyl)-2-(imidazolidinyl)(dichlorophenylmethylene)(tricyclohexylphosphine)ruthenium (second-generation Grubbs catalyst, 2,267 mg, 0.315 mmol) was added; the reaction required no solvent. The reaction mixture was stirred at 45 °C using a mechanical stirrer and a white precipitate was formed after about 5 min. After the reaction was carried out for 24 h, about 10 mg of the crude product was removed and transferred to a 2 mL dram vial. To the crude diacid product (5b, Equation 1), 1 mL of methanol and two drops of concentrated sulfuric acid were added, and the mixture was heated at 80°C for 0.5 h. (Christie, W.W., Lipid Analysis: Isolation, Separation, Identification and Structural Analysis of Lipids, Oxford, NY Pergamon Press (1982)). The reaction mixture was subsequently quenched with 2 mL of 1M Na2CO3, extracted with ether (3 x 2 mL), and the combined ether layers were washed with water (3 x 2 mL). The organic layer was dried with MgSO4, filtered and the solvent was removed under reduced pressure, and the methylated dicarboxylic acid 5b was characterized by GC/MS (retention time = 14.2 min) to give [M]+ m/z 340 (calculated value, for 5b, [M]+ m/z = 340.26). The remaining crude product was quenched with ethyl vinyl ether (20 mL) and the excess ether was removed under reduced pressure. The residue was recrystallized twice from a mixture of hexane (300 mL) and ethyl acetate (50 mL) to give pure 1,18-octadeca-9-enedioic acid (5b, Equation 1) as a white solid with a melting point of 97.5-98.5°C (literature value 88°C (Van Dam, P.B., et al., J. Am. Oil Chem. Soc., 51. 389-391 (1974)). Isolated yield: 35 g (71%). 1H NMR of 1,18-octadeca-9-enedioic acid (CD3OD, 400 MHz): δ 5.39 (m, -CH=CH-, 2H), 2.28 (t, J=7.2 Hz, -CH2CO2H, 4H), 1.98 (m, 4H), 1.60 (m, 4H), 1.32 (m, 16H) .13C NMR (CD3OD, 100 MHz): δ177.8 (s, CO2H), 131.6 (s, CH=CH), 35.1 (s), 33.7 (s), 30.8 (s), 30.4 (s), 30.3 (s), 30.2 (s), 26.2 (s).

[References]

[1] JAOCS, Journal of the American Oil Chemists' Society, 2006, vol. 83, # 7, p. 629 - 634
[2] Patent: US7534917, 2009, B1. Location in patent: Page/Page column Sheet 2/6; 6-8; 16; 18
[3] Patent: EP1251135, 2002, A2. Location in patent: Page 16
[4] Journal of the American Chemical Society, 2012, vol. 134, # 33, p. 13716 - 13729
Spectrum DetailBack Directory
[Spectrum Detail]

8-Hexadecene-1,16-dicarboxylic acid(4494-16-0)1HNMR
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