4-Methylpentane-1,3-diol - CAS 54876-99-2

Catalog:	BB055220
Product Name:	4-Methylpentane-1,3-diol
CAS:	54876-99-2
Synonyms:	4-methylpentane-1,3-diol; 4-methyl-1,3-pentanediol

Technical Data

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Computed Properties

IUPAC Name:	4-methylpentane-1,3-diol
Description:	4-Methylpentane-1,3-diol is a useful reagent for the preparation of heteroaromatic amide derivatives for inhibiting Nav1.7.
Molecular Weight:	118.17
Molecular Formula:	C6H14O2
Canonical SMILES:	CC(C)C(CCO)O
InChI:	InChI=1S/C6H14O2/c1-5(2)6(8)3-4-7/h5-8H,3-4H2,1-2H3
InChI Key:	DCBLTYZAUIEBCX-UHFFFAOYSA-N
Solubility:	Chloroform (Slightly), Dichloromethane (Slightly)
Appearance:	Colourless Oil
Storage:	-20°C, Inert atmosphere
References:	Akahoshi, I., et al. PCT Int. Appl. (2020), WO 2020054670 A1.

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GHS Hazard Statement:	H227 (100%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	52.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	118.099379685
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	118.099379685
Rotatable Bond Count:	3
Topological Polar Surface Area:	40.5Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.6