Isophytol

Compound Structure:

Synonyms:

isophytol; 3,7,11,15-Tetramethylhexadec-1-en-3-ol; 3,7,11,15-Tetramethyl-1-hexadecen-3-ol; 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-; 2,6,10,14-Tetramethylhexadec-15-en-14-ol; 2,6,10-Trimethyl-14-vinylpentadecan-14-ol; 1-Hexadecene-3-ol, 3,7,11,15-tetramet

Compound ID:

NMPC-1162

PubChem ID:

10453

Molecular Formula:

C20H40O

Canonical SMILES:

CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O

InChIKey:

KEVYVLWNCKMXJX-UHFFFAOYSA-N

About the compound:

GHS Hazard Statements

• H315 (99.94%): Causes skin irritation [Warning Skin corrosion/irritation]

• H400 (97.37%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

• H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	296.5 g/mol
XLogP3-AA	7.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	13
Exact Mass	296.307915895 g/mol
Monoisotopic Mass	296.307915895 g/mol
Topological Polar Surface Area	20.2Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	259
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Oily liquid; [Merck Index]
Boiling Point	107-110 °C at 0.01 mm Hg; 125-128 °C at 0.06 mm Hg
Density	0.8519 at 20 °C/4 °C
Solubility	Very soluble in benzene, ether, ethanol
Vapor Pressure	5.8X10-10 mm Hg at 25 °C (extrapolated)

Source: PubChem

Source Species:

Crateva adansonii
Tithonia diversifolia
Vitex doniana
Brachystegia eurycoma
Mucuna pruriens

Download SDF