2,5-Hexanediol - CAS 2935-44-6

Catalog:	BB020173
Product Name:	2,5-Hexanediol
CAS:	2935-44-6
Synonyms:	hexane-2,5-diol

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Computed Properties

IUPAC Name:	hexane-2,5-diol
Description:	2,5-Hexanediol (CAS# 2935-44-6) is a useful research chemical.
Molecular Weight:	118.17
Molecular Formula:	C6H14O2
Canonical SMILES:	CC(CCC(C)O)O
InChI:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
InChI Key:	OHMBHFSEKCCCBW-UHFFFAOYSA-N
Boiling Point:	216-218 ℃ (lit.)
Melting Point:	43 °C
Flash Point:	110 ℃
Density:	0.96 g/cm³
Solubility:	Solubility in water: freely soluble
Appearance:	Clear colorless to light yellow viscous liquid
Storage:	2-8 ℃
MDL:	MFCD00004557
LogP:	0.52820

Publication Number	Title	Priority Date
EP-3842469-A1	Material for forming organic film, method for forming organic film, patterning process, and compound	20191226
WO-2021124223-A1	Low temperature stable aqueous formulations of n-(n-butyl) thiophosphoric triamide	20191220
WO-2021125559-A1	Super-absorbent resin composition	20191220
WO-2021125560-A1	Superabsorbent polymer composition	20191220
WO-2021125871-A1	Preparation method of super absorbent polymer composition	20191220

PMID	Publication Date	Title	Journal
21154803	20110103	Structural Analysis of CYP101C1 from Novosphingobium aromaticivorans DSM12444	Chembiochem : a European journal of chemical biology
21966419	20110101	Biochemical, structural and molecular dynamics analyses of the potential virulence factor RipA from Yersinia pestis	PloS one
20480039	20100414	Engineering cofactor preference of ketone reducing biocatalysts: A mutagenesis study on a γ-diketone reductase from the yeast Saccharomyces cerevisiae serving as an example	International journal of molecular sciences
18452026	20080701	Laboratory evolution of Pyrococcus furiosus alcohol dehydrogenase to improve the production of (2S,5S)-hexanediol at moderate temperatures	Extremophiles : life under extreme conditions
17572395	20070723	The function of microglia, either neuroprotection or neurotoxicity, is determined by the equilibrium among factors released from activated microglia in vitro	Brain research

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	46.5
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:	40.5 Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4