3-Hexanol, 5-methyl-
Basic information
- CAS
623-55-2- Standard SMILES
CCC(O)CC(C)C- InChIKey
RGCZULIFYUPTAR-UHFFFAOYSA-N- Molecular formula
- C7H16O
- Average molar mass
- 116.2 g/mol
- Monoisotopic mass
- 116.12011513
Overview
5-Methylhexan-3-ol is a secondary alcohol.
Names & identifiers
- Preferred name
- 3-Hexanol, 5-methyl-
- IUPAC
- 5-methylhexan-3-ol
- English name
- 5-Methyl-3-hexanol
- Molecular formula
- C7H16O
- Molecular weight
- 116.2
Names & synonyms
5-METHYL-3-HEXANOL623-55-23-Hexanol, 5-methyl-DTXSID801020891NSC 25530RefChem:502155DTXCID50845701684-756-25-methylhexan-3-olNSC-25530NSC25530EZK7WQY4ME
Show more names
2-METHYL-4-HEXANOLETHYLISOBUTYLCARBINOL(±)-5-methyl-hexan-3-ol
SCHEMBL106791SCHEMBL1050727SCHEMBL1192062SCHEMBL4395706SCHEMBL6250811SCHEMBL9576169(+/-)-5-Methyl-3-hexanolSCHEMBL21408611
Database identifiers
- CAS
623-55-2- PubChem CID
- 12186
- DTXSID
DTXSID801020891- ChEBI
CHEBI:179175- UNII
- EZK7WQY4ME
- EC Number
- 684-756-2
- Nikkaji
- J95.494B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 50.3
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
Physicochemical properties
- Melting point
- -30.45 °C · -30.45°C (estimate)
- Boiling point
- 147 °C · 147°C
- Density
- 0.829 · 0.8290
- refractive index
- 1.417 · 1.4170
- pka
- 15.31 · 15.31±0.20(Predicted)
- Henry's Law Constant
- 1.6 · 1.6×10-1 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 2.055 · 2.055 (est)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Additional notes
DefinitionChEBI: 5-Methylhexan-3-ol is a secondary alcohol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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