(7Z)-tetradec-7-en-1-yl acetate

• ChemBase ID: 151953
• Molecular Formular: C16H30O2
• Molecular Mass: 254.4082
• Monoisotopic Mass: 254.2245802
• SMILES: CCCCCC/C=C\CCCCCCOC(=O)C
• Canonical SMILES: CCCCCC/C=C\CCCCCCOC(=O)C
• InChI: InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h8-9H,3-7,10-15H2,1-2H3/b9-8-
• InChIKey: UEZQOSGCHCNWOE-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7Z)-tetradec-7-en-1-yl acetate
• IUPAC Traditional name: (7Z)-tetradec-7-en-1-yl acetate
• Synonyms: (Z)-7-TDA; Z-7-TDA; cis-7-Tetradecen-1-yl acetate; 醋酸(Z)-7-十四烯酯; 顺-7-十四碳乙酸酯

Database IDs

• CAS Number: 16974-10-0
• MDL Number: MFCD00009879
• PubChem SID: 162246099
• PubChem CID: 5363386

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: 143.6 °F; 62 °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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: CH3CO2(CH2)6CH=CH(CH2)5CH3