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
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.
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 |
