(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

• ChemBase ID: 146990
• Molecular Formular: C17H28O2
• Molecular Mass: 264.40302
• Monoisotopic Mass: 264.20893014
• SMILES: CC(=CCC/C(=C/CC/C(=C/COC(=O)C)/C)/C)C
• Canonical SMILES: C/C(=C\CC/C(=C/COC(=O)C)/C)/CCC=C(C)C
• InChI: InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+
• InChIKey: ZGIGZINMAOQWLX-NCZFFCEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate; 3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
• IUPAC Traditional name: (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate; 3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate
• Synonyms: Farnesyl acetate, mixture of isomers; (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol acetate; (E,E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl acetate; trans,trans-Farnesyl acetate; Farnesyl acetate; 3,7,11-三甲基-2,6,10-十二烷三烯-1-醇乙酸酯,异构体混合物; (E,E)-3,7,11-三甲基-2,6,10-十二烷三烯-1-基乙酸酯; (E,E)-3,7,11-三甲基-2,6,10-十二烷三烯-1-醇乙酸酯; 反式,反式-金合欢醇乙酸酯; 金合欢醇乙酸酯

Database IDs

• CAS Number: 29548-30-9; 4128-17-0
• EC Number: 249-689-1
• MDL Number: MFCD00036516
• Beilstein Number: 1784823
• PubChem SID: 162241182; 24860818; 24869354
• PubChem CID: 638500

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.603223
• LogD (pH = 7.4): 4.603223
• Log P: 4.603223
• Molar Refractivity: 84.1362 cm^3
• Polarizability: 32.108677 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-125 °C/0.3 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F; 203 °F; 95 °C; 95°C(203°F)
• Density: 0.91; 0.91 g/mL at 20 °C(lit.); 0.914 g/mL at 25 °C(lit.)
• Refractive Index: 1.477; n20/D 1.477; n20/D 1.477(lit.)

Safety Information

• German water hazard class: 2; 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Grade: technical
• Linear Formula: CH3CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)CH2CH2CH=C(CH3)2
• Empirical Formula (Hill Notation): C17H28O2

DETAILS

Sigma Aldrich - 45895

Packaging
10 mL in glass bottle

Sigma Aldrich - 340480

Packaging
1, 10 g in glass bottle