Basic information
- CAS
5694-76-8- Standard SMILES
CCCCC1(C)OCC(CO)O1- InChIKey
ZQWSMVNUPDUGRL-UHFFFAOYSA-N- Molecular formula
- C9H18O3
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.12559443
Names & identifiers
- Preferred name
- 1,3-Dioxolane-4-methanol, 2-butyl-2-methyl-
- IUPAC
- (2-butyl-2-methyl-1,3-dioxolan-4-yl)methanol
- English name
- 2-Butyl-2-methyl-1,3-dioxolane-4-methanol
- Molecular formula
- C9H18O3
- Molecular weight
- 174.24
Names & synonyms
5694-76-81,3-DIOXOLANE-4-METHANOL, 2-BUTYL-2-METHYL-RefChem:10529172-Butyl-2-methyl-1,3-dioxolane-4-methanol(2-butyl-2-methyl-1,3-dioxolan-4-yl)methanolBRN 01066775-19-02-00406 (Beilstein Handbook Reference)SCHEMBL1411990DTXSID70972386
Database identifiers
- CAS
5694-76-8- PubChem CID
- 21899
- DTXSID
DTXSID70972386- Nikkaji
- J42.135I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 265.22 °C · 265.22°C (rough estimate)
- Density
- 1.0342 · 1.0342 (rough estimate)
- refractive index
- 1.5036 · 1.5036 (estimate)
- Water Solubility
- 33.8 g/L · 33.8g/L(25 ºC)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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