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32857-63-9 molecular structure
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2-(4-tert-butylphenyl)acetic acid

ChemBase ID: 32152
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(C)(C)C)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey:
RUAYXHSDAMWEDR-UHFFFAOYSA-N

Cite this record

CBID:32152 http://www.chembase.cn/molecule-32152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-tert-butylphenyl)acetic acid
IUPAC Traditional name
(4-tert-butylphenyl)acetic acid
Synonyms
4-tert-Butylphenylacetic acid
4-(tert-Butyl)phenylacetic acid 97+%
2-(4-tert-butylphenyl)acetic acid
CAS Number
32857-63-9
MDL Number
MFCD00082593
PubChem SID
160995459
PubChem CID
118343

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.838151  H Acceptors
H Donor LogD (pH = 5.5) 2.4091973 
LogD (pH = 7.4) 0.63745016  Log P 3.1560504 
Molar Refractivity 56.0315 cm3 Polarizability 21.803997 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
77 - 78°C expand Show data source
77-78°C expand Show data source
Hydrophobicity(logP)
3.24 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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