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5217-05-0 molecular structure
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1-methylcyclopentane-1-carboxylic acid

ChemBase ID: 60287
Molecular Formular: C7H12O2
Molecular Mass: 128.16898
Monoisotopic Mass: 128.08372962
SMILES and InChIs

SMILES:
C1CCC(C1)(C)C(=O)O
Canonical SMILES:
OC(=O)C1(C)CCCC1
InChI:
InChI=1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)
InChIKey:
MNIBBVOEXUQHFF-UHFFFAOYSA-N

Cite this record

CBID:60287 http://www.chembase.cn/molecule-60287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methylcyclopentane-1-carboxylic acid
IUPAC Traditional name
1-methylcyclopentane-1-carboxylic acid
Synonyms
1-Methylcyclopentanecarboxylic acid
CAS Number
5217-05-0
MDL Number
MFCD08444320
PubChem SID
162026028
PubChem CID
138436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 138436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.774485  H Acceptors
H Donor LogD (pH = 5.5) 1.2019005 
LogD (pH = 7.4) -0.57388353  Log P 2.0016022 
Molar Refractivity 33.7459 cm3 Polarizability 13.422073 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)
1.797 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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