(11Z)-tetradec-11-en-1-yl acetate

• ChemBase ID: 139078
• Molecular Formular: C16H30O2
• Molecular Mass: 254.4082
• Monoisotopic Mass: 254.2245802
• SMILES: CC/C=C\CCCCCCCCCCOC(=O)C
• Canonical SMILES: CC/C=C\CCCCCCCCCCOC(=O)C
• InChI: InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3/b5-4-
• InChIKey: YJINQJFQLQIYHX-PLNGDYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11Z)-tetradec-11-en-1-yl acetate
• IUPAC Traditional name: (11Z)-tetradec-11-en-1-yl acetate
• Synonyms: (11Z)-11-Tetradecen-1-ol acetate; (Z)-11-TDA; Z11-14: Acetate; Z-11-TDA; cis-11-Tetradecen-1-yl acetate; 醋酸(Z)-11-十四烯酯

Database IDs

• CAS Number: 20711-10-8
• EC Number: 243-982-8
• MDL Number: MFCD00009869
• PubChem SID: 162233328
• PubChem CID: 5367692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.330212
• LogD (pH = 7.4): 5.330212
• Log P: 5.330212
• Molar Refractivity: 78.413 cm^3
• Polarizability: 30.735579 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 141.8 °F; 61 °C

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

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H30O2