(10Z)-heptadec-10-enoic acid

• ChemBase ID: 144595
• Molecular Formular: C17H32O2
• Molecular Mass: 268.43478
• Monoisotopic Mass: 268.24023026
• SMILES: CCCCCC/C=C\CCCCCCCCC(=O)O
• Canonical SMILES: CCCCCC/C=C\CCCCCCCCC(=O)O
• InChI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h7-8H,2-6,9-16H2,1H3,(H,18,19)/b8-7-
• InChIKey: GDTXICBNEOEPAZ-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10Z)-heptadec-10-enoic acid
• IUPAC Traditional name: (10Z)-heptadec-10-enoic acid
• Synonyms: cis-10-Heptadecenoic acid; 顺式-10-十七烯酸

Database IDs

• CAS Number: 29743-97-3
• MDL Number: MFCD00133175
• PubChem SID: 162238807; 24895832
• PubChem CID: 5312435

CALCULATED PROPERTIES

• Acid pKa: 5.0211167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.736234
• LogD (pH = 7.4): 3.9882028
• Log P: 6.3392296
• Molar Refractivity: 82.8012 cm^3
• Polarizability: 32.32039 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

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: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Empirical Formula (Hill Notation): C17H32O2

DETAILS

Sigma Aldrich - H8896

Packaging
500 mg in ampule