1,2-Hexanediol - CAS 6920-22-5

Catalog:	BB033726
Product Name:	1,2-Hexanediol
CAS:	6920-22-5
Synonyms:	hexane-1,2-diol

Technical Data

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Computed Properties

IUPAC Name:	hexane-1,2-diol
Description:	1,2-Hexanediol (CAS# 6920-22-5) is used in the synthesis of sulfamidates which lead a simple route into β-amino acids. Also used in the controlled growth of GE nanowires.
Molecular Weight:	118.17
Molecular Formula:	C6H14O2
Canonical SMILES:	CCCCC(CO)O
InChI:	InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3
InChI Key:	FHKSXSQHXQEMOK-UHFFFAOYSA-N
Boiling Point:	223-224 ℃
Density:	0.951 g/cm³
Appearance:	Clear colorless to light yellow liquid
MDL:	MFCD00010737
LogP:	0.52980

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PMID	Publication Date	Title	Journal
22883556	20120910	Protein engineering of a thermostable polyol dehydrogenase	Enzyme and microbial technology
21585401	20111001	The influence of alkane chain length on the skin irritation potential of 1,2-alkanediols	International journal of cosmetic science
21669264	20110830	Synergistic effect of 1,4-cyclohexanediol and 1,2-hexanediol on percutaneous absorption and penetration of metronidazole	International journal of pharmaceutics
21111167	20101215	Modification of a micellar system for amino acid separation by MEKC--application for amino acid profiling in formulations for parenteral use	Talanta
19778027	20091020	Modification of galactitol dehydrogenase from Rhodobacter sphaeroides D for immobilization on polycrystalline gold surfaces	Langmuir : the ACS journal of surfaces and colloids

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GHS Hazard Statement:	H315 (36.47%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	45.8
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:	4
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7