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Benzeneacetic acid, 3-methyl-alpha-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester, (+-)-

PubChem CID
6454732
Structure
Benzeneacetic acid, 3-methyl-alpha-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester, (+-)-_small.png
Benzeneacetic acid, 3-methyl-alpha-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester, (+-)-_3D_Structure.png
Molecular Formula
Synonyms
  • Benzeneacetic acid, 3-methyl-alpha-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester, (+-)-
  • 63831-29-8
  • DTXSID80980412
  • (3-phenoxyphenyl)methyl 3-methyl-2-(3-methylphenyl)butanoate
Molecular Weight
374.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2006-04-29
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzeneacetic acid, 3-methyl-alpha-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester, (+-)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-phenoxyphenyl)methyl 3-methyl-2-(3-methylphenyl)butanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C25H26O3/c1-18(2)24(21-11-7-9-19(3)15-21)25(26)27-17-20-10-8-14-23(16-20)28-22-12-5-4-6-13-22/h4-16,18,24H,17H2,1-3H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

PSTAPXHJDQJNSE-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC1=CC(=CC=C1)C(C(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C25H26O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

63831-29-8

2.3.2 DSSTox Substance ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
374.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
6.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
374.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
374.18819469 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
468
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Classification

6.1 ChemIDplus

7 Information Sources

  1. ChemIDplus
    Benzeneacetic acid, 3-methyl-alpha-(1-methylethyl)-, (3-phenoxyphenyl)methyl ester, (+-)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0063831298
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    (3-Phenoxyphenyl)methyl 3-methyl-2-(3-methylphenyl)butanoate
    https://comptox.epa.gov/dashboard/DTXSID80980412
  3. Wikidata
    (3-Phenoxyphenyl)methyl 3-methyl-2-(3-methylphenyl)butanoate
    https://www.wikidata.org/wiki/Q82966355
  4. PubChem
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