2,5-Hexanediol

C₆H₁₄O₂CAS 2935-44-6118.18 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₆H₁₄O₂
Molar mass: 118.18 g/mol
Exact mass: 118.0994 Da
Density: 0.97 g/mL
Melting point: −9 °C
Boiling point: 216 °C
Flash point: 101 °C
Water solubility: freely soluble
logP: 0.53Crippen estimate
Polar surface area: 40.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2935-44-6

SMILES

CC(O)CCC(C)O

InChIKey

OHMBHFSEKCCCBW-UHFFFAOYSA-N

InChI

InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

3 names

Diisopropanol
2,5-Dihydroxyhexane
NSC 3699

Work with 2,5-Hexanediol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2R,5R)-2,5-Hexanediol17299-07-9Defined stereoisomer (2S,5S)-(+)-Hexanediol34338-96-0Defined stereoisomer

Similar compounds

5-Methyl-2-hexanol627-59-875 % similar 1,3-Butanediol107-88-065 % similar (+)-1,3-Butanediol24621-61-265 % similar (+)-2-Pentanol26184-62-365 % similar (2R)-Pentan-2-ol31087-44-265 % similar 2-Pentanol6032-29-765 % similar (-)-1,3-Butanediol6290-03-565 % similar (2R,4R)-(-)-Pentanediol42075-32-160 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1,1-Diethoxyethane105-57-7 2-Methyl-2,4-pentanediol107-41-5 2-Butoxyethanol111-76-2 1-Propoxy-2-propanol1569-01-3 3-Methyl-1,5-pentanediol4457-71-0 Methoxymethylbutanol56539-66-3

Elsewhere

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