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1118-47-4 molecular structure
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4,4-dimethylpentanoic acid

ChemBase ID: 45295
Molecular Formular: C7H14O2
Molecular Mass: 130.18486
Monoisotopic Mass: 130.09937969
SMILES and InChIs

SMILES:
C(=O)(CCC(C)(C)C)O
Canonical SMILES:
OC(=O)CCC(C)(C)C
InChI:
InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey:
HMMSZUQCCUWXRA-UHFFFAOYSA-N

Cite this record

CBID:45295 http://www.chembase.cn/molecule-45295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-dimethylpentanoic acid
IUPAC Traditional name
4,4-dimethyl valeric acid
Synonyms
4,4-Dimethylpentanoic acid
CAS Number
1118-47-4
MDL Number
MFCD00101613
PubChem SID
162050058
PubChem CID
14237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.147625  H Acceptors
H Donor LogD (pH = 5.5) 1.4416659 
LogD (pH = 7.4) -0.27904376  Log P 1.9533937 
Molar Refractivity 35.4963 cm3 Polarizability 14.140562 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)
Hydrophobicity(logP)
2.191 expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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