Basic information
- CAS
5660-50-4- Standard SMILES
CCCCCCCC1(C)OCC(CO)O1- InChIKey
XNARJYMHDDBRQP-UHFFFAOYSA-N- Molecular formula
- C12H24O3
- Average molar mass
- 216.32 g/mol
- Monoisotopic mass
- 216.17254462
Names & identifiers
- Preferred name
- 1,3-Dioxolane-4-methanol, 2-heptyl-2-methyl-
- IUPAC
- (2-heptyl-2-methyl-1,3-dioxolan-4-yl)methanol
- English name
- 2-Heptyl-2-methyl-1,3-dioxolane-4-methanol
- Molecular formula
- C12H24O3
- Molecular weight
- 216.32
Names & synonyms
5660-50-41,3-DIOXOLANE-4-METHANOL, 2-HEPTYL-2-METHYL-RefChem:10529182-Heptyl-2-methyl-1,3-dioxolane-4-methanol(2-heptyl-2-methyl-1,3-dioxolan-4-yl)methanolBRN 0111456DTXSID30972044
Database identifiers
- CAS
5660-50-4- PubChem CID
- 21867
- DTXSID
DTXSID30972044- Nikkaji
- J42.146D
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 172
Physicochemical properties
- Boiling point
- 316.74 °C · 316.74°C (rough estimate)
- Density
- 1.0055 · 1.0055 (rough estimate)
- refractive index
- 1.509 · 1.5090 (estimate)
- Water Solubility
- 770.1 mg/L · 770.1mg/L(25 ºC)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…