3,7,11-Trimethyl-1-dodecanol

HCID 138824CAS 6750-34-1

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Basic information

Standard SMILES: CC(C)CCCC(C)CCCC(C)CCO
InChIKey: HDPUXESLSOZSIB-UHFFFAOYSA-N
Molecular formula: C15H32O
Average molar mass: 228.41 g/mol
Monoisotopic mass: 228.24531564

Overview

3,7,11-trimethyldodecan-1-ol is a fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism. It has a role as a plant metabolite and a human metabolite. It is a primary alcohol, a medium-chain fatty alcohol and an alkyl alcohol.

Names & identifiers

Preferred name: 3,7,11-Trimethyl-1-dodecanol
IUPAC: 3,7,11-trimethyldodecan-1-ol
English name: 3,7,11-TRIMETHYL-1-DODECANOL
Molecular formula: C15H32O
Molecular weight: 228.41

Names & synonyms

3,7,11-Trimethyl-1-dodecanolhexahydrofarnesol3,7,11-trimethyldodecan-1-ol1-Dodecanol, 3,7,11-trimethyl-Hexa-hydro-farnesolFARNESANOL66J3UW66VVUNII-66J3UW66VVCHEBI:84239DTXSID70880730RefChem:91811DTXCID301022092

Show more names

NISTC67503413,7,11-trimethyldodecyl alcohol

HDPUXESLSOZSIB-UHFFFAOYSA-N6750-34-11-Dodecanol,3,7,11-trimethyl-MFCD000460063,7,11-trimethyldodecanolSCHEMBL95500QSPL 138SCHEMBL5515828

Database identifiers

CAS: 6750-34-1
PubChem CID: 138824
DTXSID: DTXSID70880730
ChEBI: CHEBI:84239
UNII: 66J3UW66VV
Nikkaji: J104.698E

Properties

Computed structural properties

XLogP: 6.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 10
Heavy atoms: 16
Formal charge: 0
Complexity: 142

Physicochemical properties

Boiling point: 145 · 145-155 °C(Press: 14 Torr)
Density: 0.8387 g/cm3 · 0.8387 g/cm3(Temp: 22 °C)
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Sparingly), Methanol (Slightly)
pka: 15.13 · 15.13±0.10(Predicted)
form: Oil
color: Clear Colourless
LogP: 5.975 · 5.975 (est)
FDA UNII: 66 J3UW66VV · 66J3UW66VV
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Suppliers16 total

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]

上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]

医恩医疗系统研发（上海）有限公司021-58958002 18930822973 · [email protected]

扬州瑞宏生物科技有限公司15380367604; 15380367604 · [email protected]

Additional notes

DefinitionChEBI: A fatty alcohol that is 1-dodecanol substituted by methyl groups at positions 3, 7 and 11. Metabolite observed in cancer metabolism.