1,4-Butylene glycol diadipate
Basic information
- CAS
53212-17-2- Standard SMILES
O=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)O- InChIKey
LERHUIIYMDMWNC-UHFFFAOYSA-N- Molecular formula
- C16H26O8
- Average molar mass
- 346.37 g/mol
- Monoisotopic mass
- 346.16276778
Names & identifiers
- Preferred name
- 1,4-Butylene glycol diadipate
- IUPAC
- 6-[4-(5-carboxypentanoyloxy)butoxy]-6-oxohexanoic acid
Names & synonyms
1,4-Butylene glycol diadipateButylene glycol diadipate1,4-Butanediyl hexanedioateX9REI29B7M1,4-Butanediol adipate (1:2)Hexanedioic acid, 1,4-butanediyl ester53212-17-2Hexanedioic acid, 1,1'-(1,4-butanediyl) esterRefChem:1053226UNII-X9REI29B7MSCHEMBL189732Q27293731
Database identifiers
- CAS
53212-17-2- PubChem CID
- 54029652
- UNII
- X9REI29B7M
- Nikkaji
- J1.496.000G
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 127 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 17
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 367
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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