(9Z)-tetradec-9-enoic acid

• ChemBase ID: 128486
• Molecular Formular: C14H26O2
• Molecular Mass: 226.35504
• Monoisotopic Mass: 226.19328007
• SMILES: O=C(O)CCCCCCC/C=C\CCCC
• Canonical SMILES: CCCC/C=C\CCCCCCCC(=O)O
• InChI: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/b6-5-
• InChIKey: YWWVWXASSLXJHU-WAYWQWQTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9Z)-tetradec-9-enoic acid
• IUPAC Traditional name: myristoleic acid
• Synonyms: 9-Tetradecenoic acid; 9-cis-Tetradecenoic acid; cis-Δ^9-Tetradecenoic acid; Myristolenic acid; Oleomyristic acid; Myristoleic acid; cis-9-Tetradecenoic acid; Myristoleic acid

Database IDs

• CAS Number: 544-64-9
• EC Number: 208-876-8
• MDL Number: MFCD00004436
• PubChem SID: 162222793; 24896849
• PubChem CID: 5281119
• Chemspider ID: 4444564
• Wikipedia Title: Myristoleic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.9881673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.37759
• LogD (pH = 7.4): 2.6239338
• Log P: 5.0055237
• Molar Refractivity: 68.9982 cm^3
• Polarizability: 26.786867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -4.5--4 °C(lit.)
• Boiling Point: 144 °C/0.6 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 0.9 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4562(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: ≥99% (capillary GC)

DETAILS

Sigma Aldrich - M3525

包装
Sealed ampule.