Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester
Basic information
- CAS
84620-33-7- Standard SMILES
CCCCCCOc1ccc(C(=O)Oc2ccc(CC(C)CC)cc2)cc1- InChIKey
GRCRRVLEAGHZGB-UHFFFAOYSA-N- Molecular formula
- C24H32O3
- Average molar mass
- 368.5 g/mol
- Monoisotopic mass
- 368.23514488
Overview
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Names & identifiers
- Preferred name
- Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester
- IUPAC
- [4-(2-methylbutyl)phenyl] 4-hexoxybenzoate
- English name
- (±)-4-(2-methylbutyl)phenyl 4'-(hexyloxy)benzoate
- Molecular formula
- C24H32O3
- Molecular weight
- 368.51
Names & synonyms
Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl esterEINECS 283-397-5DTXSID30887785(1)-4-(2-Methylbutyl)phenyl 4'-(hexyloxy)benzoateRefChem:565924DTXCID70102707084620-33-7[4-(2-methylbutyl)phenyl] 4-hexoxybenzoate4-(2-methylbutyl)phenyl 4-(hexyloxy)benzoateSCHEMBL9100583GRCRRVLEAGHZGB-UHFFFAOYSA-NDA-02437
Show more names
(±)-4-(2-methylbutyl)phenyl 4'-(hexyloxy)benzoate4-(Hexyloxy)benzoic acid 4-(2-methylbutyl)phenyl ester
Database identifiers
- CAS
84620-33-7- PubChem CID
- 112154
- DTXSID
DTXSID30887785- EC Number
- 283-397-5
- Nikkaji
- J669.129C
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 12
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 392
Physicochemical properties
- Boiling point
- 487.3 · 487.3±38.0 °C(Predicted)
- Density
- 1.017 · 1.017±0.06 g/cm3 (20 ºC 760 Torr)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester (84620-33-7)
- 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-(hexyloxy)-, 4-(2-methylbutyl)phenyl ester: INACTIVE
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Related reactions
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Compound notes
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