Isophytol - CAS 505-32-8

Catalog:	BB027101
Product Name:	Isophytol
CAS:	505-32-8
Synonyms:	3,7,11,15-Tetramethyl-1-hexadecen-3-ol; Isovegetable Alcohol

Technical Data

IUPAC Name:	3,7,11,15-tetramethylhexadec-1-en-3-ol
Description:	Isophytol was used to study the acidities and acidity-catalytic activity relationships for sulfonic acid-functionalized ionic liquids with pyridinium cations.Regioselective condesation of trimethylhydroquinone with isophytol produced (±)-α-tocopherol (vitamin E; Tf= CF3SO2).
Molecular Weight:	296.53
Molecular Formula:	C20H40O
Canonical SMILES:	CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O
InChI:	InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
InChI Key:	KEVYVLWNCKMXJX-UHFFFAOYSA-N
Boiling Point:	107-110 °C
Flash Point:	175°C
Purity:	98 %
Density:	0.851 g/cm³
Solubility:	Soluble in Chloroform
Appearance:	Colourless oil
Storage:	-20 °C
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00048380
LogP:	6.36250
Refractive Index:	1.455-1.459
Stability:	Stable. Incompatible with strong oxidizing agents.
Vapor Pressure:	5.8X10-10 mm Hg at 25 °C (extrapolated)

GHS Hazard Statement:	H315 (99.94%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P273, P280, P302+P352, P321, P332+P313, P362, P391, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-10974225-B1	Metal oxide coated ceramic corrugated plate catalyst, preparation and application in preparation of key intermediates of citral	20200117
WO-2021120522-A1	Preparation method for vitamin k1 having different cis-trans isomer proportions and intermediate halogenated phytol thereof	20191221
WO-2021122436-A1	Process for the preparaton of hydroquinones	20191219
WO-2021122437-A1	Formation of 2,3,5-trimethylhydroquinone from 2,3,6-trimethylphenol	20191219
WO-2021122439-A1	Formation of alpha tocopherol from 2,3,6-trimethylphenol	20191219

PMID	Publication Date	Title	Journal
21721229	20110601	[Chemical composition of essential oils from leaves of Helicteres guazumifolia (Sterculiaceae), Piper tuberculatum (Piperaceae), Scoparia dulcis (Arecaceae) and Solanum subinerme (Solanaceae) from Sucre, Venezuela]	Revista de biologia tropical
22096322	20110101	Chamomile (Matricaria chamomilla L.): An overview	Pharmacognosy reviews
20141882	20100101	Fragrance material review on isophytol	Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association
19683242	20090918	Application of histograms in evaluation of large collections of gas chromatographic retention indices	Journal of chromatography. A
19413104	20090301	Sesquiterpene and acyclic diterpenes from Hyptis verticillata Jacq	Natural product communications

Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	296.307915895
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	296.307915895
Rotatable Bond Count:	13
Topological Polar Surface Area:	20.2 Å²
Undefined Atom Stereocenter Count:	3
Undefined Bond Stereocenter Count:	0
XLogP3:	7.8