Basic information
- CAS
19549-79-2- Standard SMILES
CCC(C)C(O)C(C)CC- InChIKey
ZKXITRNXHWEQJU-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Names & identifiers
- Preferred name
- 3,5-Dimethyl-4-heptanol
- IUPAC
- 3,5-dimethylheptan-4-ol
- English name
- 3,5-Dimethyl-3-heptanol
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
3,5-DIMETHYL-4-HEPTANOL19549-79-24-Heptanol, 3,5-dimethyl-RefChem:271919ZKXITRNXHWEQJU-UHFFFAOYSA-N3,5-dimethylheptan-4-ol3,5-Dimethyl-4-heptano3,5-dimethyl-heptan-4-olSCHEMBL464573SCHEMBL8163460DTXSID40871296AKOS006271484
Show more names
3,5-Dimethyl-3-heptanolETHYL METHYL 2-METHYLBUTYL CARBINOL
Database identifiers
- CAS
19549-79-2- PubChem CID
- 29655
- DTXSID
DTXSID40871296- Nikkaji
- J1.517.717I
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 70.8
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 6.15 °C · 6.15°C (estimate)
- Boiling point
- 179 °C · 179°C
- Density
- 0.855 · 0.8550
- refractive index
- 1.426 · 1.4260
- pka
- 15.31 · 15.31±0.20(Predicted)
- Henry's Law Constant
- 5 · 5.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…