2,3-Butanediol - CAS 513-85-9

Catalog:	BB027422
Product Name:	2,3-Butanediol
CAS:	513-85-9
Synonyms:	butane-2,3-diol
Application:	Used in resins, as a solvent for dyes, as a blending agent, and as a crosslinking agent for naphthalene-1,5-diisocyanate in the production of specific hard-rubber products.

Technical Data

IUPAC Name:	butane-2,3-diol
Description:	2,3-Butanediol (CAS# 513-85-9) is occurring naturally in cocoa butter, in the roots of Ruta graveolens, sweet corn, and in rotten mussels. It is used in the resolution of carbonyl compounds in gas chromatography.
Molecular Weight:	90.12
Molecular Formula:	C4H10O2
Canonical SMILES:	CC(C(C)O)O
InChI:	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
InChI Key:	OWBTYPJTUOEWEK-UHFFFAOYSA-N
Boiling Point:	182 ℃
Melting Point:	25 ℃ (lit.)
Flash Point:	185.0 ℃F
Purity:	> 97.0 % (GC)
Density:	0.995 g/cm³
Solubility:	water, 1.00E+06 mg/L @ 20 °C (exp)
Appearance:	Colorless to light yellow clear liquid
Storage:	Store in a cool, dry place. Keep container closed when not in use.
Decomposition:	Hazardous decomposition products formed under fire conditions - carbon oxides
MDL:	MFCD00004523
LogP:	-0.25200
Refractive Index:	n20/D 1.433 (lit.)
Stability:	Stable. Combustible. Incompatible with strong oxidizing agents, acid anhydrides, acid chlorides, chloroformates, reducing agents.
Vapor Pressure:	0.24 [mmHg]

GHS Hazard Statement:	Not Classified; Reported as not meeting GHS hazard criteria by 191 of 202 companies (only ~ 5.4% companies provided GHS information). For more detailed information, please visit ECHA C&L website.
Precautionary Statement:	P210, P280, P370+P378, P403, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
EP-2837667-A2	One-component amino resin coating composition	20140929
EP-2952498-A1	Dehydration of 2,3-butanediole	20140811
EP-2808354-A1	Fast drying, hard elastic, scratch-proof and resistant coating compositions	20140808
US-2015375053-A1	Golf ball	20140630
US-2015375054-A1	Golf ball	20140627

PMID	Publication Date	Title	Journal
31422076	20191001	1,3-Butadiene metabolite 1,2,3,4 diepoxybutane induces DNA adducts and micronuclei but not t(9;22) translocations in human cells	Chemico-biological interactions
25237060	20141201	Epigenetic events determine tissue-specific toxicity of inhalational exposure to the genotoxic chemical 1,3-butadiene in male C57BL/6J mice	Toxicological sciences : an official journal of the Society of Toxicology
23295224	20130225	Biocatalytic production of alpha-hydroxy ketones and vicinal diols by yeast and human aldo-keto reductases	Chemico-biological interactions
22980827	20121215	Volatile composition of partially fermented wines elaborated from sun dried Pedro Ximénez grapes	Food chemistry
22980845	20121215	Climatic factors directly impact the volatile organic compound fingerprint in green Arabica coffee bean as well as coffee beverage quality	Food chemistry

Complexity:	30.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	90.068079557
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	90.068079557
Rotatable Bond Count:	1
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.9