Basic information
- CAS
100545-63-9- Standard SMILES
CCCCCCCCOc1ccc(C(=O)Oc2ccc(CC(C)CC)cc2)cc1- InChIKey
XSEXHHROOVDZBQ-UHFFFAOYSA-N- Molecular formula
- C26H36O3
- Average molar mass
- 396.6 g/mol
- Monoisotopic mass
- 396.26644501
Overview
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Names & identifiers
- Preferred name
- Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester
- IUPAC
- [4-(2-methylbutyl)phenyl] 4-octoxybenzoate
- English name
- 4-(2-methylbutyl)phenyl (±)-4-octyloxybenzoate
- Molecular formula
- C26H36O3
- Molecular weight
- 396.56
Names & synonyms
Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester100545-63-9EINECS 282-476-1DTXSID902761164-(2-Methylbutyl)phenyl (1)-4-octyloxybenzoateRefChem:565930DTXCID9022746684236-44-24-(2-METHYLBUTYL)PHENYL 4-(OCTYLOXY)BENZOATE[4-(2-methylbutyl)phenyl] 4-octoxybenzoateSCHEMBL20594605XSEXHHROOVDZBQ-UHFFFAOYSA-N
Show more names
4-(2-methylbutyl)phenyl (±)-4-octyloxybenzoate
DTXSID101004490DA-03464NS00126716
Database identifiers
- CAS
100545-63-9、84236-44-2- PubChem CID
- 112155
- DTXSID
DTXSID101004490- EC Number
- 282-476-1
- Nikkaji
- J1.598.249G
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 14
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Boiling point
- 511.3 · 511.3±43.0 °C(Predicted)
- Density
- 1.003 · 1.003±0.06 g/cm3(Predicted)
- Cosmetics Ingredients Functions
- SKIN CONDITIONING
- EPA Substance Registry System
- 4 · Benzoic acid, 4-(octyloxy)-, 4-(2-methylbutyl)phenyl ester (84236-44-2)
- 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-(octyloxy)-, 4-(2-methylbutyl)phenyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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