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502-61-4 molecular structure
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3,7,11-trimethyldodeca-1,3,6,10-tetraene

ChemBase ID: 127386
Molecular Formular: C15H24
Molecular Mass: 204.35106
Monoisotopic Mass: 204.18780077
SMILES and InChIs

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

Cite this record

CBID:127386 http://www.chembase.cn/molecule-127386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W383902 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.1388807  LogD (pH = 7.4) 5.1388807 
Log P 5.1388807  Molar Refractivity 73.2541 cm3
Polarizability 27.544151 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless to light yellow liquid expand Show data source
Boiling Point
260 °C(lit.) expand Show data source
α-(Z): 125 at
β-(E): 124 °C
β-(Z): 95-107 at 3 mmHg
expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.813 g/mL expand Show data source
0.844-0.8790 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.490-1.505(lit.) expand Show data source
Organoleptic
apple; lavender; lime; woody; green; herbaceous expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Grade
Kosher expand Show data source
Contains
0.10% alpha-tocopherol, synthetic as antioxidant expand Show data source
Empirical Formula (Hill Notation)
C15H24 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W383902 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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