Basic information
- CAS
4969-00-0- Standard SMILES
CCCCC(CC)C1OCC(O)CO1- InChIKey
KTDOCHWZNXJZHB-UHFFFAOYSA-N- Molecular formula
- C11H22O3
- Average molar mass
- 202.29 g/mol
- Monoisotopic mass
- 202.15689456
Names & identifiers
- Preferred name
- 2-(1-Ethylpentyl)-1,3-dioxan-5-ol
- IUPAC
- 2-heptan-3-yl-1,3-dioxan-5-ol
- English name
- 2-(1-ethylpentyl)-1,3-dioxan-5-ol
- Molecular formula
- C11H22O3
- Molecular weight
- 202.29
Names & synonyms
2-(1-Ethylpentyl)-1,3-dioxan-5-ol4969-00-0EINECS 225-609-0NSC 406722RefChem:83816225-609-02-(heptan-3-yl)-1,3-dioxan-5-olNSC406722SCHEMBL10000237DTXSID90964344KTDOCHWZNXJZHB-UHFFFAOYSA-NNSC-406722
Show more names
2-heptan-3-yl-1,3-dioxan-5-ol1,3-Dioxan-5-ol, 2-(1-ethylpentyl)-
NS00045715
Database identifiers
- CAS
4969-00-0- PubChem CID
- 101149
- DTXSID
DTXSID90964344- EC Number
- 225-609-0
- Nikkaji
- J203.210D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Boiling point
- 299.3 · 299.3±25.0 °C(Predicted)
- Density
- 0.993 · 0.993±0.06 g/cm3(Predicted)
- pka
- 13.66 · 13.66±0.40(Predicted)
Chemistry & industry
Suppliers1 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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