[4-(1,1,3,3-Tetramethylbutyl)phenoxy]acetic acid
Basic information
- CAS
13402-97-6- Standard SMILES
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)O)cc1- InChIKey
GPLFPJQMVKFQMK-UHFFFAOYSA-N- Molecular formula
- C16H24O3
- Average molar mass
- 264.36 g/mol
- Monoisotopic mass
- 264.17254462
Names & identifiers
- Preferred name
- [4-(1,1,3,3-Tetramethylbutyl)phenoxy]acetic acid
- IUPAC
- 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
- English name
- Acetic acid, [4-(1,1,3,3-tetramethylbutyl)phenoxy]-
- Molecular formula
- C16H24O3
- Molecular weight
- 264.36
Names & synonyms
13402-97-6[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetic acid2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acidAcetic acid, [4-(1,1,3,3-tetramethylbutyl)phenoxy]-MFCD01910045SBB043533[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]acetic acid2-(4-(2,4,4-Trimethylpentan-2-yl)phenoxy)acetic acid4-tert-Octylphenoxyacetic acidp-t-octylphenoxyacetic acidOprea1_300720
Show more names
4-tert-Octylphenoxyacetic acid in isooctaneAcetic acid, 2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]-
Oprea1_347171SCHEMBL6699973CHEMBL3247400DTXSID90351174ALBB-025244STK663968AKOS000274215LS-08439
Database identifiers
- CAS
13402-97-6- PubChem CID
- 693065
- DTXSID
DTXSID90351174- ChEMBL
CHEMBL3247400- Nikkaji
- J689.152G
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 294
Physicochemical properties
- Boiling point
- 372.9 · 372.9±25.0 °C(Predicted)
- Density
- 1.027 · 1.027±0.06 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 3.22 · 3.22±0.10(Predicted)
- color
- White to Off-White
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Related reactions
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Compound notes
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