Basic information
- CAS
96682-10-9- Standard SMILES
O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1- InChIKey
NMOYKBFAUKIKMN-UHFFFAOYSA-N- Molecular formula
- C21H16O4
- Average molar mass
- 332.3 g/mol
- Monoisotopic mass
- 332.10485899
Names & identifiers
- Preferred name
- Benzyl benzoyloxybenzoate
- IUPAC
- benzyl 4-benzoyloxybenzoate
- English name
- BENZYL BENZOYLOXYBENZOATE
- Molecular formula
- C21H16O4
- Molecular weight
- 332.35
Names & synonyms
benzyl benzoyloxybenzoate96682-10-9Benzoic acid, 4-(benzoyloxy)-, phenylmethyl esterAIK54GD6I2BENZYL 4-(BENZOYLOXY)BENZOATEFIXATEUR BBBDTXSID0072982RefChem:566731DTXCID1049011BENZYL BENZOYLOXYBENZOATE [INCI]Benzyl 4-benzoyloxybenzoateUNII-AIK54GD6I2
Show more names
Phenylmethyl 4-(benzoyloxy)benzoateSCHEMBL8198304NMOYKBFAUKIKMN-UHFFFAOYSA-N4-[benzyloxycarbonyl]phenyl benzoateAKOS002258959ST50203124Q27273941
Database identifiers
- CAS
96682-10-9- PubChem CID
- 734597
- DTXSID
DTXSID0072982- UNII
- AIK54GD6I2
- EC Number
- 416-680-0
- Nikkaji
- J3.781.981F
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 427
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Benzoic acid, 4-_(benzoyloxy)_-_, phenylmethyl ester) -> IFRA transparency List
Physicochemical properties
- Boiling point
- 492.1 · 492.1±28.0 °C(Predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Predicted)
- Cosmetics Ingredients Functions
- FRAGRANCE
- LogP
- 5.592 · 5.592 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 54 GD6I2 · AIK54GD6I2
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(benzoyloxy)-, phenylmethyl ester (96682-10-9)
- TSCA
- TSCA listed
- REACH Registrations
- Inactive
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
REACH registered substance: Benzyl 4-benzoyloxybenzoate (EC: 416-680-0)
Safety data
- tsca
- TSCA listed
- REACH Registrations
- Inactive
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 4-(benzoyloxy)-, phenylmethyl ester: ACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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