(2E,6Z)-nona-2,6-dien-1-yl acetate

• ChemBase ID: 152880
• Molecular Formular: C11H18O2
• Molecular Mass: 182.25942
• Monoisotopic Mass: 182.13067982
• SMILES: CC/C=C\CC/C=C/COC(=O)C
• Canonical SMILES: CC/C=C\CC/C=C/COC(=O)C
• InChI: InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3/b5-4-,9-8+
• InChIKey: UHONGPVFPQQOSO-FTGFODROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6Z)-nona-2,6-dien-1-yl acetate
• IUPAC Traditional name: (2E,6Z)-nona-2,6-dien-1-yl acetate
• Synonyms: Nonadienyl acetate; trans-2,cis-6-Nonadienyl acetate; 3,6-壬二烯-1-醇乙酸酯; 反-2,顺-6-壬二烯醇乙酸酯

Database IDs

• CAS Number: 68555-65-7
• EC Number: 271-442-1
• MDL Number: MFCD00036536
• PubChem SID: 162247023; 24901951
• PubChem CID: 5363120
• FEMA ID: 3952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9013548
• LogD (pH = 7.4): 2.9013548
• Log P: 2.9013548
• Molar Refractivity: 56.3706 cm^3
• Polarizability: 21.274233 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75 °C/15 mmHg(lit.)
• Flash Point: 199.4 °F; 93 °C
• Density: 0.897 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4530(lit.)
• Organoleptic: apple; oily; green; vegetable

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97%
• Grade: Kosher
• Linear Formula: CH3CH2CH=CHCH2CH2CH=CHCH2OCOCH3

DETAILS

Sigma Aldrich - W395218

Biochem/physiol Actions
Odor at 1%
Taste at 1-15 ppm
Packaging
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle