methyl (9Z)-hexadec-9-enoate

• ChemBase ID: 133743
• Molecular Formular: C17H32O2
• Molecular Mass: 268.43478
• Monoisotopic Mass: 268.24023026
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC
• Canonical SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC
• InChI: InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
• InChIKey: IZFGRAGOVZCUFB-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (9Z)-hexadec-9-enoate
• IUPAC Traditional name: methyl (9Z)-hexadec-9-enoate
• Synonyms: Methyl palmitoleate; 棕榈油酸甲酯; 顺式-9-十六碳烯酸甲酯; 棕榈油酸甲酯

Database IDs

• CAS Number: 1120-25-8
• EC Number: 214-303-2
• MDL Number: MFCD00042911
• Beilstein Number: 1726111
• PubChem SID: 162228020; 24899053
• PubChem CID: 643801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.040555
• LogD (pH = 7.4): 6.040555
• Log P: 6.040555
• Molar Refractivity: 82.9693 cm^3
• Polarizability: 32.580856 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid
• Melting Point: -0.5-0.5 °C(lit.)
• Boiling Point: 180-183 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.875 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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 - P9667

包装
Sealed ampule.