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53483-12-8 molecular structure
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2-benzyl-3,3-dimethylbutanoic acid

ChemBase ID: 149687
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
CC(C)(C)C(Cc1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)C(C(C)(C)C)Cc1ccccc1
InChI:
InChI=1S/C13H18O2/c1-13(2,3)11(12(14)15)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,15)
InChIKey:
UKWWMMXKMDNJEM-UHFFFAOYSA-N

Cite this record

CBID:149687 http://www.chembase.cn/molecule-149687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-3,3-dimethylbutanoic acid
IUPAC Traditional name
2-benzyl-3,3-dimethylbutanoic acid
Synonyms
α-(tert-Butyl)hydrocinnamic acid
α-(叔丁基)氢化肉桂酸
CAS Number
53483-12-8
MDL Number
MFCD00075176
PubChem SID
24860760
162243849
PubChem CID
184254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
340022 external link Add to cart Please log in.
Data Source Data ID
PubChem 184254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9079685  H Acceptors
H Donor LogD (pH = 5.5) 2.9397192 
LogD (pH = 7.4) 1.1748754  Log P 3.630184 
Molar Refractivity 60.1658 cm3 Polarizability 23.72943 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
66-68 °C(lit.) expand Show data source
Boiling Point
132-138 °C/1 mmHg(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5CH2CH[C(CH3)3]CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 340022 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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