Basic information
- CAS
3891-98-3- Standard SMILES
CCC(C)CCCC(C)CCCC(C)C- InChIKey
YFHFHLSMISYUAQ-UHFFFAOYSA-N- Molecular formula
- C15H32
- Average molar mass
- 212.41 g/mol
- Monoisotopic mass
- 212.25040102
Overview
Farnesane is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is an alkane and a sesquiterpene.
Names & identifiers
- Preferred name
- Farnesane
- IUPAC
- 2,6,10-trimethyldodecane
- English name
- 2,6,10-Trimethyldodecane
- Molecular formula
- C15H32
- Molecular weight
- 212.41
Names & synonyms
Farnesane2,6,10-TRIMETHYLDODECANE3891-98-3Dodecane, 2,6,10-trimethyl-HEMISQUALANENEOSSANCE TMD8X81V0IT6QUNII-8X81V0IT6QDTXSID1058634CHEBI:36756EC 622-542-2RefChem:139947
Show more names
2,6,10-Trimethyldodecane (Farnesane)10Ml
Dodecane, 2,6,10trimethylDTXCID9032321YFHFHLSMISYUAQ-UHFFFAOYSA-NFarnesanDodecane,2,6,10-trimethyl-MFCD000270772,6,10-trimethyl-dodecaneAKOS024334439
Database identifiers
- CAS
3891-98-3- PubChem CID
- 19773
- DTXSID
DTXSID1058634- ChEBI
CHEBI:36756- UNII
- 8X81V0IT6Q
- EC Number
- 622-542-2
- Nikkaji
- J13.488K
Properties
Computed structural properties
- XLogP
- 7.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 9
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 126
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatics, Saturated (>C11)
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
SpringerMaterials PropertiesDensity
Vapor Pressure0.67 [mmHg]
Physical Description
Liquid
Colorless liquid with an odor of paraffins; [Amyris MSDS]
Physicochemical properties
- Boiling point
- 119.5 · 119.5-120 °C(Press: 11 Torr)
- Density
- 0.7682 g/cm3 · 0.7682 g/cm3(Temp: 25 °C)
- vapor pressure
- 89.3 Pa · 89.3Pa at 20℃
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
Safety & regulation
GHS classification
GHS Classification
Danger
H304 (94.6%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
P273, P301+P316, P331, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 74 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Dodecane, 2,6,10-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecane, 2,6,10-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: 2,6,10-Trimethyldodecane (Farnesane) (EC: 622-542-2)
Hemisqualane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAsp. Tox. 1 (94.6%)
Toxicology
Toxicity DataLC50 (rat) > 2,190 mg/m3
Safety data
- tsca
- TSCA listed
- hs_code
- 2901100000
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xi,F
Chemistry & industry
Uses & manufacturing
UsesUsed as a biofuel; [Amyris MSDS]
U.S. Production2023: 1,128,378 lb
Consumer UsesOther
Industry UsesFragrance
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
Dodecane, 2,6,10-trimethyl-: ACTIVE
Applications
UsesFarnesane is an antimicrobial agent.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers39 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
Related reactions
1 records
Compound notes
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