2,5-Hexanediol

Product Information

Molecular Formula:
C6H14O2
Molecular Weight:
118.17
Description
2,5-Hexanediol (CAS# 2935-44-6) is a useful research chemical.
Synonyms
hexane-2,5-diol
IUPAC Name
hexane-2,5-diol
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 °C (lit.)
Melting Point
43 °C
Flash Point
110 °C
Density
0.96 g/cm3
Solubility
Solubility in water: freely soluble
Appearance
Clear colorless to light yellow viscous liquid
Storage
2-8 °C
LogP
0.52820

Safety Information

Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
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

Computed Properties

XLogP3
0.4
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
118.099379685 g/mol
Monoisotopic Mass
118.099379685 g/mol
Topological Polar Surface Area
40.5Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
46.5
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
2
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-114163911-A Self-repairing coating applied to paint surface protective film 2021-12-24
CN-114058210-A Water-based photo-curing ink composition, and preparation method and application thereof 2021-12-21
CN-114105789-A Synthesis method of dimethylamino propylamine diisopropanol 2021-12-17
JP-2022016511-A Manufacturing method of silver fine particle ink for offset printing 2021-11-11
CN-113880143-A By using O3Production of Mn from manganese sulfate oxide3O4Method (2) 2021-11-08
CN-113845402-A Method for preparing 1, 4-butanediol and derivatives thereof from tetrahydrofuran compounds 2021-10-13
CN-113943186-A Citrus sunscreen agent containing polyglutamic acid and sodium lignosulfonate and preparation method thereof 2021-10-11
CN-113914133-A Protection method of paper cultural relics containing transition metal 2021-09-28
CN-113789090-A Graphene modified photocatalytic water-based paint and preparation method and application thereof 2021-09-16
JP-2022022207-A A packaging material having a glittering printing layer and a method for manufacturing the same. 2021-09-13

Literatures

PMID Publication Date Title Journal
21154803 2011-01-03 Structural Analysis of CYP101C1 from Novosphingobium aromaticivorans DSM12444 Chembiochem : a European journal of chemical biology
21966419 2011-01-01 Biochemical, structural and molecular dynamics analyses of the potential virulence factor RipA from Yersinia pestis PloS one
20480039 2010-04-14 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 2008-07-01 Laboratory evolution of Pyrococcus furiosus alcohol dehydrogenase to improve the production of (2S,5S)-hexanediol at moderate temperatures Extremophiles : life under extreme conditions
17572395 2007-07-23 The function of microglia, either neuroprotection or neurotoxicity, is determined by the equilibrium among factors released from activated microglia in vitro Brain research
17270720 2006-12-01 Purification, characterization, and gene cloning of glycerol dehydrogenase from Hansenula ofunaensis, and its expression for production of optically active diol Journal of bioscience and bioengineering
16986837 2006-09-28 Reactions of 1-hydroxy-1-methylethyl radicals with NO2-: time-resolved electron spin resonance The journal of physical chemistry. A
16800022 2006-08-07 Highly efficient synthesis of enantiopure diacetylated C(2)-symmetric diols by ruthenium- and enzyme-catalyzed dynamic kinetic asymmetric transformation (DYKAT) Chemistry (Weinheim an der Bergstrasse, Germany)
16468763 2006-02-16 A metallocene-pyrrolidinopyridine nucleophilic catalyst for asymmetric synthesis Organic letters
15825198 2005-05-05 Identifying stereoisomers of the asymmetric hydrogenation catalyst [Me-BPE-Rh(COD)]+BF4 - Chirality
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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