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7782-37-8 molecular structure
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3-methyl-2-phenylpentanoic acid

ChemBase ID: 139053
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
CCC(C)C(c1ccccc1)C(=O)O
Canonical SMILES:
CCC(C(c1ccccc1)C(=O)O)C
InChI:
InChI=1S/C12H16O2/c1-3-9(2)11(12(13)14)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,13,14)
InChIKey:
NQVALZRLGIRTKX-UHFFFAOYSA-N

Cite this record

CBID:139053 http://www.chembase.cn/molecule-139053.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-phenylpentanoic acid
IUPAC Traditional name
3-methyl-2-phenylpentanoic acid
Synonyms
3-Methyl-2-phenylvaleric acid, mixture of erythro and threo
3-methyl-2-phenylpentanoic acid
3-甲基-2-苯戊酸,赤型和苏型混合物
CAS Number
7782-37-8
MDL Number
MFCD00004254
PubChem SID
162233304
24854899
PubChem CID
295961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 295961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7769547  H Acceptors
H Donor LogD (pH = 5.5) 2.532509 
LogD (pH = 7.4) 0.75684184  Log P 3.3301368 
Molar Refractivity 55.6907 cm3 Polarizability 21.884062 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
50 - 52°C expand Show data source
50-52 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Hydrophobicity(logP)
3.18 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
C2H5CH(CH3)CH(C6H5)CO2H expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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