Basic information
- CAS
19549-73-6- Standard SMILES
CC(C)CCC(O)C(C)C- InChIKey
XZDMJRIWJSNEGC-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Names & identifiers
- Preferred name
- 2,6-Dimethyl-3-heptanol
- IUPAC
- 2,6-dimethylheptan-3-ol
- English name
- 2,6-DIMETHYL-3-HEPTANOL
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
2,6-DIMETHYL-3-HEPTANOL3-Heptanol, 2,6-dimethyl-DTXSID20871294RefChem:83285DTXCID00818965XZDMJRIWJSNEGC-UHFFFAOYSA-N19549-73-62,6-dimethylheptan-3-ol2,6-dimethyl-heptan-3-olSCHEMBL108106SCHEMBL28119913AKOS010911886
Show more names
DB-044908NS00096147
Database identifiers
- CAS
19549-73-6- PubChem CID
- 29653
- DTXSID
DTXSID20871294- Nikkaji
- J101.302E
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
- 76.8
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 6.15 °C · 6.15°C (estimate)
- Boiling point
- 171 °C · 171°C
- Density
- 0.817 · 0.8170
- refractive index
- 1.423 · 1.4230
- pka
- 15.15 · 15.15±0.20(Predicted)
- Water Solubility
- 446.8 mg/L · 446.8mg/L(temperature not stated)
- Henry's Law Constant
- 6.1 · 6.1×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Chemistry & industry
Suppliers1 total
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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