Basic information
- CAS
3817-40-1- Standard SMILES
CC(=O)O.CC(=O)O.OC=CC=CO- InChIKey
GNHOEFZCIQSRRG-UHFFFAOYSA-N- Molecular formula
- C8H14O6
- Average molar mass
- 206.19 g/mol
- Monoisotopic mass
- 206.07903816
Overview
See also: 1,3-Butadiene-1,4-diol, diacetate (annotation moved to).
Names & identifiers
- Preferred name
- Acetic acid;buta-1,3-diene-1,4-diol
- IUPAC
- acetic acid;buta-1,3-diene-1,4-diol
- English name
- 1,3-Butadiene-1,4-diol, diacetate
- Molecular weight
- 170.16
Names & synonyms
3817-40-1DTXSID50703438GNHOEFZCIQSRRG-UHFFFAOYSA-N1,3-Butadiene-1,4-diol, diacetateAcetic acid--buta-1,3-diene-1,4-diol (2/1)1,4-Diacetoxy-1,3-butadieneDiacetic acid 1,3-butadiene-1,4-diyl ester
Database identifiers
- CAS
3817-40-1- PubChem CID
- 53447367
- DTXSID
DTXSID50703438
Properties
Computed structural properties
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 85
Physicochemical properties
- Melting point
- 97 · 97-99 °C
- Boiling point
- 62 · 62-66 °C(Press: 0.01 Torr)
- Density
- 1.099 · 1.099±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…