hexadec-9-enoic acid

• ChemBase ID: 3868
• Molecular Formular: C16H30O2
• Molecular Mass: 254.4082
• Monoisotopic Mass: 254.2245802
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)O
• Canonical SMILES: CCCCCC/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
• InChIKey: SECPZKHBENQXJG-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadec-9-enoic acid; (9E)-hexadec-9-enoic acid
• IUPAC Traditional name: palmitoleic acid; trans-palmitoleic acid
• Synonyms: cis-9-Hexadecenoic acid; trans-9-Hexadecenoic acid; PALMITELAIDIC ACID; Palmitoleic acid; Palmitoleic Acid; 顺-9-十六烯酸; 棕榈油酸

Database IDs

• CAS Number: 10030-73-6; 373-49-9
• EC Number: 206-765-9
• MDL Number: MFCD00004437
• Beilstein Number: 1725389
• PubChem SID: 46508831; 160967305; 24886954
• PubChem CID: 5282745

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.266728
• LogD (pH = 7.4): 3.5130713
• Log P: 5.894661
• Molar Refractivity: 78.2002 cm^3
• Polarizability: 30.475595 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.71
• LOG S: -5.76
• Solubility (Water): 4.47e-04 g/l

PROPERTIES

Physical Property

• Melting Point: 0.5 °C(lit.); 0.5°C
• Boiling Point: 162 °C/0.6 mmHg(lit.); 162°C at 0.6 mmHg
• Flash Point: 143.6 °F; 62 °C; 62.2°C
• Density: 0.895 g/mL at 20 °C; 0.895 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.457(lit.); n20/D 1.458

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S: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: 2-8°C

Product Information

• Purity: ≥98.5% (GC); 90-95% (GC); 99%
• Grade: analytical standard; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)5CH=CH(CH2)7COOH

DETAILS

MP Biomedicals - 02156030

Purity: 99%
Crystalline

MP Biomedicals - 02156044

Purity: 99%

DrugBank - DB04257

Drug information: experimental