3,7,11,15-Tetramethylhexadec-2-en-1-ol

HCID 145386

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Basic information

CAS: 7541-49-3
Standard SMILES: CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C
InChIKey: BOTWFXYSPFMFNR-UHFFFAOYSA-N
Molecular formula: C20H40O
Average molar mass: 296.5 g/mol
Monoisotopic mass: 296.3079159

Overview

3,7,11,15-tetramethylhexadec-2-en-1-ol has been reported in Excoecaria acerifolia, Artemisia carvifolia, and other organisms with data available.

Names & identifiers

Preferred name: 3,7,11,15-Tetramethylhexadec-2-en-1-ol
IUPAC: 3,7,11,15-tetramethylhexadec-2-en-1-ol
English name: 3,7,11,15-Tetramethyl-2-hexadecen-1-ol
Molecular formula: C20H40O
Molecular weight: 296.53

Names & synonyms

3,7,11,15-Tetramethylhexadec-2-en-1-olPhytol (cis/trans mixture)2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-MFCD00002919(2E)(7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol1-Hexadecen-2-ol,3,7,11,15-tetramethyl-2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-; 3,7,11,15-Tetramethyl-2-hexadecen-1-ol; 3,7,11,15-Tetramethyl-2-hexadecene-1-ol; Phytol(Z,E)-phytolPHYTOL, DISTPhytol (Natural isomer)SCHEMBL22784orb1304380

Show more names

PHYTOL 97+%Phytol (CRM)All-Rac-PhytolPhytol solutionPhytol/VitaminK1Phytolnaturalisomer1,4-Dichlor-cyclohexanPhytol 99+% (Natural isoMer.)PHYTOL, 97%, MIXTURE OF ISOMERS

orb3218283DTXSID40859291AKOS0266766143,7,11,15-tetramethyl-2-hexadecenol3,7,11,15-Tetramethyl-2-hexadecene-1-olNS000790903,7,11,15-tetramethyl-2-hexadecenyl alcoholF870425

Database identifiers

CAS: 7541-49-3
PubChem CID: 145386
DTXSID: DTXSID40859291

Properties

Computed structural properties

XLogP: 8.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 13
Heavy atoms: 21
Formal charge: 0
Complexity: 255

Physicochemical properties

Boiling point: 202 · 202-204 °C10 mm Hg(lit.)
Density: 0.85 g/mL · 0.85 g/mL at 25 °C(lit.)
vapor pressure: 3 hPa · 3hPa at 25℃
FEMA: 4196 · 4196 | PHYTOL
refractive index: 20 · n20/D 1.463(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform (Sparingly), Methanol (Slightly)
form: Liquid
pka: 14.73 · 14.73±0.10(Predicted)
Odor: 100 % · at 100.00 %. mild light floral balsam green jasmin
Odor Type: floral
biological source: synthetic
BRN: 1726098 · 1726098
Cosmetics Ingredients Functions: FRAGRANCEPERFUMINGSKIN CONDITIONING - EMOLLIENT
InChI: 1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+
InChIKey: BOTWFXYSPFMFNR-HMMYKYKNSA-N
SMILES: CC(C)CCCC(C)CCCC(C)CCC\C(C)=C\CO
LogP: 4.5 at · 4.5 at 25℃
EPA Substance Registry System: 2 · 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl- (7541-49-3)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H413
Precautionary statements: 273 · P273-P302+P352
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
RIDADR: 1230 · UN1230 - class 3 - PG 2 - Methanol, solution
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29052900 · 29052900
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 Skin · Aquatic Chronic 4Skin Irrit. 2
REACH Registrations: Active

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN1230 - class 3 - PG 2 - Methanol, solution
hs_code: 29052900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H413
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 4Skin Irrit. 2
Precautionary statements: P273-P302+P352

Chemistry & industry

Applications

UsesPhytol is a reagent that is used in the preparation of α-tocopherol analogs as mitochondrial antioxidants.

General DescriptionPhytol is a diterpene alcohol and is widely used as a food additive and in medicinal field. It undergoes Mitsunobu reaction with 5-fluorouridine to yield the nucleoterpenes.