Benzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester
Basic information
- CAS
100545-67-3- Standard SMILES
CCCCCc1ccc(C(=O)Oc2ccc(CC(C)CC)cc2)cc1- InChIKey
YCZTXNHTLUKHQL-UHFFFAOYSA-N- Molecular formula
- C23H30O2
- Average molar mass
- 338.5 g/mol
- Monoisotopic mass
- 338.2245802
Names & identifiers
- Preferred name
- Benzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester
- IUPAC
- [4-(2-methylbutyl)phenyl] 4-pentylbenzoate
- English name
- Benzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester
- Molecular formula
- C23H30O2
- Molecular weight
- 338.4831
Names & synonyms
Benzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester100545-67-3DTXSID90888793RefChem:566044DTXCID4010280674-(2-methylbutyl)phenyl 4-pentylbenzoateYCZTXNHTLUKHQL-UHFFFAOYSA-N
Database identifiers
- CAS
100545-67-3- PubChem CID
- 112157
- DTXSID
DTXSID90888793- Nikkaji
- J1.550.285A
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 362
Physicochemical properties
- EPA Substance Registry System
- 4 · Benzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester (100545-67-3)
- TSCA
- TSCA listed
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 InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-pentyl-, 4-(2-methylbutyl)phenyl ester: INACTIVE
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Related reactions
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Compound notes
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