chempirical

5-Hydroxy-4-octanone

C8H16O2CAS 496-77-5144.21 g/mol

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OOH
AlcoholKetone

Properties

Molecular formula
C8H16O2
Molar mass
144.21 g/mol
Exact mass
144.1150 Da
Density
0.92 g/mL
Melting point
104–105 °C
Boiling point
200–210 °C (at 10 Torr)
logP
1.52Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
5

Hazards

Not classified as hazardous under GHS by 89 ECHA notifiers. Aggregated from 89 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
496-77-5
SMILES
CCCC(=O)C(O)CCC
InChIKey
BVEYJWQCMOVMAR-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O2/c1-3-5-7(9)8(10)6-4-2/h7,9H,3-6H2,1-2H3

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Names and synonyms

7 names
  • 4-Octanone, 5-hydroxy-
  • 5-Octanol-4-one
  • Butyroin
  • Octan-4-ol-5-one
  • 4-Hydroxy-5-octanone
  • (±)-Butyroin
  • NSC 1479

Reactions

Work with 5-Hydroxy-4-octanone

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Sebacoin96-00-452 % similar 2-Methyl-3-hexanone7379-12-650 % similar 4-Hydroxy-3-hexanone4984-85-442 % similar 2-Hydroxyhexadecanoic acid10067-06-840 % similar 2-Hydroxytetradecanoic acid2507-55-340 % similar 2-Hydroxyoctanoic acid617-73-240 % similar 2-Hydroxyhexadecanoic acid764-67-040 % similar 4-Propylcyclohexanone40649-36-339 % similar

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

Same formula

2-Ethylbutyl acetate10031-87-5 Cyclohexanedimethanol105-08-8 Isoamyl propionate105-68-0 1,1-Diethoxy-2-butene10602-34-3 Methyl heptanoate106-73-0 4-Methyl-2-pentyl acetate108-84-9 Butyl butyrate109-21-7 2-Methylheptanoic acid1188-02-9

Elsewhere

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