(2S,3S)-Phytantriol

Catalog	DGS74563647
CAS	74563-64-7
Structure
Synonyms	(2S,3S)-3,7,11,15-tetramethylhexadecane-1,2,3-triol
IUPAC Name	3,7,11,15-tetramethylhexadecane-1,2,3-triol
Molecular Weight	330.55
Molecular Formula	C20H42O3
InChI	InChI=1S/C20H42O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5,23)19(22)15-21/h16-19,21-23H,6-15H2,1-5H3
InChI Key	CGIHFIDULQUVJG-UHFFFAOYSA-N
Boiling Point	130 °C at 0.01 mmHg (lit.)
Melting Point	56-57 °C
Purity	>99%
Density	0.932 g/mL at 25 °C (lit.)
Appearance	Oil
Complexity	280
EC Number	277-923-2
Exact Mass	330.31339520
Formal Charge	0
Heavy Atom Count	23
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	3
Hygroscopic	No
Isomeric SMILES	CC(C)CCCC(C)CCCC(C)CCCC(C)(C(CO)O)O
Light Sensitive	No
Monoisotopic Mass	330.31339520
pKa	14.40±0.29 (Predicted)
Rotatable Bond Count	14
Stability	1 Year
Storage Conditions	-20 °C
Topological Polar Surface Area	60.7 Ų
XLogP3-AA	5.9