Basic information
- CAS
76-35-7- Standard SMILES
CC(O)C(C)(C)CO- InChIKey
QXKKYNIWAYERHT-UHFFFAOYSA-N- Molecular formula
- C6H14O2
- Average molar mass
- 118.17 g/mol
- Monoisotopic mass
- 118.09937969
Names & identifiers
- Preferred name
- 2,2-Dimethyl-1,3-butanediol
- IUPAC
- 2,2-dimethylbutane-1,3-diol
- English name
- 2,2-Dimethyl-1,3-butanediol
- Molecular formula
- C6H14O2
- Molecular weight
- 118.17
Names & synonyms
2,2-Dimethyl-1,3-butanediol1,3-BUTANEDIOL, 2,2-DIMETHYL-76-35-7NSC-35407JF05669963RefChem:10591012,2-dimethylbutane-1,3-diolNSC 35407BRN 17328461,3-BUTANEDIOL,2,2-DIMETHYL-AI3-26037UNII-JF05669963
Show more names
3-Hydroxy-2,2-dimethyl-1-butanol
NSC354074-01-00-02573 (Beilstein Handbook Reference)SCHEMBL569102SCHEMBL2879509DTXSID10870397WLN: QY1&X1&1&1Q2,2,3-trimethyl-1,3-propanediolAKOS024429101
Database identifiers
- CAS
76-35-7- PubChem CID
- 6440
- DTXSID
DTXSID10870397- UNII
- JF05669963
- Nikkaji
- J42.100F
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 68.9
Physicochemical properties
- Melting point
- -12.8 °C · -12.8°C
- Boiling point
- 221.7 °C · 221.7°C (rough estimate)
- Density
- 0.9843 · 0.9843 (rough estimate)
- refractive index
- 1.441 · 1.4410
- pka
- 14.94 · 14.94±0.20(Predicted)
- FDA UNII
- 5669963 · JF05669963
Chemistry & industry
Suppliers1 total
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…