4-Octanol
Basic information
- CAS
589-62-8- Standard SMILES
CCCCC(O)CCC- InChIKey
WOFPPJOZXUTRAU-UHFFFAOYSA-N- Molecular formula
- C8H18O
- Average molar mass
- 130.23 g/mol
- Monoisotopic mass
- 130.13576519
Overview
Octan-4-ol is a secondary alcohol that is octane substituted by a hydroxy group at position 4. It has a role as a xenobiotic metabolite. It is a secondary alcohol and an octanol.
Names & identifiers
- Preferred name
- 4-Octanol
- IUPAC
- octan-4-ol
- English name
- 4-Octanol
- Molecular formula
- C8H18O
- Molecular weight
- 130.23
Names & synonyms
4-OCTANOL589-62-8Octan-4-oln-Octan-4-olDL-OCTAN-4-OL5HZ7613II2EINECS 209-654-3NSC 66398NSC-66398AI3-37214DTXSID60870640(+-)-4-Octanol
Show more names
4-Octanol>4-OCTANOL 99%4-Octanol,98+%BUTYL PROPYL CARBINOL4-Octanol >=97.0% (GC)N-BUTYL-N-PROPYLCARBINOL
RefChem:526064DTXCID408183434-OCTANOL, (+-)-209-654-3Butylpropylcarbinol4-Octyl AlcoholMFCD000144094-hydroxyoctane
Database identifiers
- CAS
589-62-8- PubChem CID
- 11515
- DTXSID
DTXSID60870640- ChEBI
CHEBI:197503- UNII
- 5HZ7613II2
- EC Number
- 209-654-3
- Nikkaji
- J43.436A
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 52.5
Experimental & physicochemical properties
LogP2.68
Physicochemical properties
- Melting point
- 41 °C · 41°C
- Boiling point
- 174 · 174-176 °C (lit.)
- Density
- 0.818 g/mL · 0.818 g/mL at 20 °C (lit.)
- refractive index
- 20 · n20/D 1.426
- Flash point
- 65 °C · 65°C
- storage temp.
- Store at room temperature
- pka
- 15.31 · 15.31±0.20(Predicted)
- form
- clear liquid
- color
- Colorless to Almost colorless
- BRN
- 1719296 · 1719296
- Henry's Law Constant
- 1.3 · 1.3×10-1 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
- Dielectric constant
- 5.12 · 5.1200000000000001
- InChI
- InChI=1S/C8H18O/c1-3-5-7-8(9)6-4-2/h8-9H,3-7H2,1-2H3
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29051685
- risk_code
- 36/37/38
- Signal word
- Warning
- safety_code
- 26-36-24/25
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
1 records
Compound notes
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