Etohexadiol
Properties
- Molecular formula
- C8H18O2
- Molar mass
- 146.23 g/mol
- Exact mass
- 146.1307 Da
- Density
- 0.9325 g/mL (at 22 °C)
- Melting point
- −40 °C
- Boiling point
- 244.2 °C
- Flash point
- 126.7 °C (open cup)
- logP
- 1.17Crippen estimate
- Polar surface area
- 40.5 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 5
Hazards
Danger
- H318 Causes serious eye damageSerious eye damage/eye irritation
Harmonised EU classification (CLP Annex VI), via PubChem.
Precautionary statements
P264+P265, P280, P305+P354+P338, P317
Identifiers
CAS number
94-96-2SMILES
CCCC(O)C(CC)COInChIKey
RWLALWYNXFYRGW-UHFFFAOYSA-NInChI
InChI=1S/C8H18O2/c1-3-5-8(10)7(4-2)6-9/h7-10H,3-6H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
14 names · show all
- 1,3-Hexanediol, 2-ethyl-
- 2-Ethyl-1,3-hexanediol
- 6-12
- Ethohexadiol
- 2-Ethyl-3-propyl-1,3-propanediol
- 3-Hydroxymethyl-n-heptan-4-ol
- Octylene glycol
- Repellent 612
- Rutgers 612
- 2-Ethyl-1,3-hexylene glycol
- 2-Ethylhexanediol
- Diol-kyowa 8
- NSC 3881
- 2-Ethyl-1,3-dihydroxyhexane
Work with Etohexadiol
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
Similar compounds
α-Propylcyclohexanemethanol4352-42-554 % similar
2-Methyl-3-hexanol617-29-848 % similar
1,2-Pentanediol5343-92-046 % similar
4-Ethyl-3-hexanol19780-44-046 % similar
3-Hexanol623-37-043 % similar
2-Ethylhexanol104-76-742 % similar
(Trans,trans)-4'-Propyl[1,1'-bicyclohexyl]-4-methanol82562-85-442 % similar
2-Methyl-1-pentanol105-30-641 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds