4,7-Dimethyl-4-octanol
Basic information
- CAS
19781-13-6- Standard SMILES
CCCC(C)(O)CCC(C)C- InChIKey
OTISWHNJCUMBFI-UHFFFAOYSA-N- Molecular formula
- C10H22O
- Average molar mass
- 158.28 g/mol
- Monoisotopic mass
- 158.16706532
Names & identifiers
- Preferred name
- 4,7-Dimethyl-4-octanol
- IUPAC
- 4,7-dimethyloctan-4-ol
- English name
- 4,7-DIMETHYL-4-OCTANOL
- Molecular formula
- C10H22O
- Molecular weight
- 158.28
Names & synonyms
4,7-Dimethyloctan-4-ol4,7-Dimethyl-4-octanol19781-13-6DTXSID60864903RefChem:1069551DTXCID60813370243-306-14-Octanol, 4,7-dimethyl-MFCD000466032,5-DIMETHYL-5-OCTANOLEINECS 243-306-12.5-Dimethyloctanol-5
Show more names
ISOAMYL N-PROPYL METHYL CARBINOLisopentyl n-propyl methyl carbinol
QHC9U2QEA2SCHEMBL2395368AKOS037645198SB85180AS-58308DB-044977CS-0449553NS00046960
Database identifiers
- CAS
19781-13-6- PubChem CID
- 89224
- DTXSID
DTXSID60864903- UNII
- QHC9U2QEA2
- EC Number
- 243-306-1
- Nikkaji
- J100.872B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 99
Physicochemical properties
- Melting point
- -1.53 °C · -1.53°C (estimate)
- Boiling point
- 192 °C · 192°C
- Density
- 0.822 · 0.8220
- refractive index
- 1.4058 · 1.4058 (estimate)
- pka
- 15.35 · 15.35±0.29(Predicted)
- Henry's Law Constant
- 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 3.485 · 3.485 (est)
- CAS DataBase Reference
- 19781 · 19781-13-6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
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Compound notes
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