trans-1,4-Cyclohexanediol - CAS 6995-79-5

Catalog:	BB034027
Product Name:	trans-1,4-Cyclohexanediol
CAS:	6995-79-5
Synonyms:	cyclohexane-1,4-diol; cyclohexane-1,4-diol

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Computed Properties

IUPAC Name:	cyclohexane-1,4-diol
Description:	trans-1,4-Cyclohexanediol (CAS# 6995-79-5) is a useful research chemical.
Molecular Weight:	116.16
Molecular Formula:	C6H12O2
Canonical SMILES:	C1CC(CCC1O)O
InChI:	InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2
InChI Key:	VKONPUDBRVKQLM-UHFFFAOYSA-N
Boiling Point:	252 °C
Melting Point:	141-142 °C
Flash Point:	66 °C
Purity:	> 97.0 % (GC)
Density:	1.156 g/cm³
Appearance:	White to almost white powder to crystal
LogP:	0.28220
Refractive Index:	1.4270 (estimate)

Publication Number	Title	Priority Date
CN-113480722-A	Polycarbonate and preparation method and application thereof	20210806
CN-113354863-A	Degradation method of waste polyurethane and polyurethane thermal insulation material	20210708
CN-113429540-A	Method for preparing polyurethane thermal insulation material by degrading waste polyurethane with polyol alcoholysis agent	20210708
CN-113354807-A	Polyether glycol and preparation method thereof, and aqueous polyurethane emulsion	20210622
CN-113458966-A	Polishing pad and manufacturing method thereof	20210615

PMID	Publication Date	Title	Journal
21669264	20110830	Synergistic effect of 1,4-cyclohexanediol and 1,2-hexanediol on percutaneous absorption and penetration of metronidazole	International journal of pharmaceutics
21754231	20110401	2-[(1R,4R)-1,4-Dihy-droxy-cyclo-hex-yl]acetic acid	Acta crystallographica. Section E, Structure reports online
20025951	20100315	Effect of 1,4-cyclohexanediol on percutaneous absorption and penetration of azelaic acid	International journal of pharmaceutics
19430194	20090101	Oxidation of cyclohexanediol derivatives with 12-tungstophosphoric acid-hydrogen peroxide system	Journal of oleo science
18799846	20081001	Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 cis:trans-1,4-cyclohexanediol	Acta crystallographica. Section B, Structural science

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GHS Hazard Statement:	H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	54.9
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	116.083729621
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	116.083729621
Rotatable Bond Count:	0
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2