3,7,11-trimethyldodeca-1,3,6,10-tetraene

• ChemBase ID: 127386
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C(=C\C/C=C(/CCC=C(C)C)\C)(/C=C)\C
• Canonical SMILES: C=C/C(=C/C/C=C(/CCC=C(C)C)\C)/C
• InChI: InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3
• InChIKey: CXENHBSYCFFKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11-trimethyldodeca-1,3,6,10-tetraene
• IUPAC Traditional name: α-farnesene (natural)
• Synonyms: Farnesene; Farnesene, mixture of isomers; 金合欢烯，异构体混合物

Database IDs

• CAS Number: 502-61-4
• MDL Number: MFCD00036650
• PubChem SID: 162221707; 24901903
• PubChem CID: 5281516
• CHEBI ID: 10280
• Chemspider ID: 4444849
• FEMA ID: 3839
• Wikipedia Title: Farnesene
• Flavis Number: 1.04

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1388807
• LogD (pH = 7.4): 5.1388807
• Log P: 5.1388807
• Molar Refractivity: 73.2541 cm^3
• Polarizability: 27.544151 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: colorless to light yellow liquid
• Boiling Point: 260 °C(lit.); α-(Z): 125 at ; β-(E): 124 °C; β-(Z): 95-107 at 3 mmHg
• Flash Point: >110 °C; >230 °F
• Density: 0.813 g/mL; 0.844-0.8790 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.490-1.505(lit.)
• Organoleptic: apple; lavender; lime; woody; green; herbaceous

Safety Information

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

Product Information

• Grade: Kosher
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - W383902

Biochem/physiol Actions
Odor at 1.0%
Taste at 10-20 ppm
Other Notes
Natural occurrence: Apple, orange, grapefruit juice, mandarin and lime peel, grape, pear, ginger, nutmeg and basil.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum