(11Z)-octadec-11-enoic acid

• ChemBase ID: 4347
• Molecular Formular: C18H34O2
• Molecular Mass: 282.46136
• Monoisotopic Mass: 282.25588033
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-
• InChIKey: UWHZIFQPPBDJPM-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z)-octadec-11-enoic acid
• IUPAC Traditional name: cis-vaccenic acid
• Synonyms: cis-11-Octadecenoic acid; cis-Vaccenic acid; (11E)-OCTADEC-11-ENOIC ACID

Database IDs

• CAS Number: 506-17-2
• MDL Number: MFCD00063187
• Beilstein Number: 1726565
• PubChem SID: 160967779; 46507844; 24900694
• PubChem CID: 5282761

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.127993
• LogD (pH = 7.4): 4.368858
• Log P: 6.783798
• Molar Refractivity: 87.4022 cm^3
• Polarizability: 34.16541 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 7.67
• LOG S: -6.36
• Solubility (Water): 1.23e-04 g/l

PROPERTIES

Physical Property

• Apperance: oil
• Melting Point: 14-15 °C(lit.)
• Boiling Point: 150 °C/0.03 mmHg(lit.)
• Flash Point: 230 °C; 446 °F
• Density: 0.887 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (capillary GC)
• Impurities: <0.5% Trans-11 isomer

DETAILS

DrugBank - DB04801

Drug information: experimental

Sigma Aldrich - V0384

包装
Sealed ampule