octadec-11-enoic acid

• ChemBase ID: 102836
• 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)
• InChIKey: UWHZIFQPPBDJPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 693-72-1; 506-17-2
• EC Number: 211-758-9
• MDL Number: MFCD00002734
• PubChem SID: 24900711; 162090342
• PubChem CID: 5281127
• CHEBI ID: 28727
• Chemspider ID: 4444571
• Wikipedia Title: Vaccenic_acid

CALCULATED PROPERTIES

• 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

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.9 g/ml

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ~99%; ≥99% (capillary GC)

DETAILS

MP Biomedicals - 02152184

Crystalline
Purity: ~99%

MP Biomedicals - 02103223

Purity: ~99%
Liquid
1 ml = approx. 0.9 g

Sigma Aldrich - V1131

包装
Sealed ampule.