Basic information
- CAS
4121-13-5- Standard SMILES
CCCCOC(=O)CCCCC(=O)OCc1ccccc1- InChIKey
VRFMFQHSDWKYDM-UHFFFAOYSA-N- Molecular formula
- C17H24O4
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.16745924
Names & identifiers
- Preferred name
- 1-Butyl 6-(phenylmethyl) hexanedioate
- IUPAC
- 6-O-benzyl 1-O-butyl hexanedioate
- English name
- benzyl butyl adipate
- Molecular formula
- C17H24O4
- Molecular weight
- 292.37
Names & synonyms
4121-13-5ADIPIC ACID, BENZYL BUTYL ESTERDTXSID00194130RefChem:1055159DTXCID101166211-Butyl 6-(phenylmethyl) hexanedioate223-915-9Benzyl butyl adipateAdimoll BBButyl benzyladipinateEINECS 223-915-9BRN 1996660
Show more names
Adipic acid 1-butyl 6-phenylmethyl esterHexanedioic acid 1-butyl 6-phenylmethyl ester
Hexanedioic acid, butyl phenylmethyl esterbenzylbutyladipatBenzyl butyl hexanedioateSCHEMBL659043VRFMFQHSDWKYDM-UHFFFAOYSA-NNS00030936
Database identifiers
- CAS
4121-13-5- PubChem CID
- 20074
- DTXSID
DTXSID00194130- EC Number
- 223-915-9
- Nikkaji
- J224.927H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 377.9 · 377.9±17.0 °C(Predicted)
- Density
- 1.052 · 1.052±0.06 g/cm3(Predicted)
- LogP
- 4.2 · 4.200 (est)
Chemistry & industry
Suppliers2 total
BOC Sciences+1-631-485-4226 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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