(8E,10E)-dodeca-8,10-dien-1-yl acetate

• ChemBase ID: 138761
• Molecular Formular: C14H24O2
• Molecular Mass: 224.33916
• Monoisotopic Mass: 224.17763001
• SMILES: C/C=C/C=C/CCCCCCCOC(=O)C
• Canonical SMILES: C/C=C/C=C/CCCCCCCOC(=O)C
• InChI: InChI=1S/C14H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-6H,7-13H2,1-2H3/b4-3+,6-5+
• InChIKey: NTKDSWPSEFZZOZ-VNKDHWASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8E,10E)-dodeca-8,10-dien-1-yl acetate
• IUPAC Traditional name: (8E,10E)-dodeca-8,10-dien-1-yl acetate
• Synonyms: (E,E)-8,10-DDDA; trans-8,trans-10-Dodecadien-1-yl acetate; 反式-8、反式-10-十二碳二烯基乙酸酯

Database IDs

• CAS Number: 53880-51-6
• EC Number: 258-834-8
• MDL Number: MFCD00009867
• PubChem SID: 162233012
• PubChem CID: 1747818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0791535
• LogD (pH = 7.4): 4.0791535
• Log P: 4.0791535
• Molar Refractivity: 70.3276 cm^3
• Polarizability: 26.80818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

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: 95%
• Empirical Formula (Hill Notation): C14H24O2