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16841-19-3 molecular structure
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1-hydroxycyclopentane-1-carboxylic acid

ChemBase ID: 52880
Molecular Formular: C6H10O3
Molecular Mass: 130.1418
Monoisotopic Mass: 130.06299418
SMILES and InChIs

SMILES:
C1(CCCC1)(C(=O)O)O
Canonical SMILES:
OC(=O)C1(O)CCCC1
InChI:
InChI=1S/C6H10O3/c7-5(8)6(9)3-1-2-4-6/h9H,1-4H2,(H,7,8)
InChIKey:
JJABOWZNFOCHMN-UHFFFAOYSA-N

Cite this record

CBID:52880 http://www.chembase.cn/molecule-52880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-hydroxycyclopentane-1-carboxylic acid
IUPAC Traditional name
1-hydroxycyclopentane-1-carboxylic acid
Synonyms
1-Hydroxy-cyclopentanecarboxylic acid
1-Hydroxycyclopentanecarboxylic acid
1-hydroxycyclopentanecarboxylic acid
CAS Number
16841-19-3
MDL Number
MFCD00045414
PubChem SID
162057643
PubChem CID
117177

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9338183  H Acceptors
H Donor LogD (pH = 5.5) -1.030861 
LogD (pH = 7.4) -2.653536  Log P 0.5422553 
Molar Refractivity 30.7989 cm3 Polarizability 12.270841 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84 - 86°C expand Show data source
Hydrophobicity(logP)
0.329 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C6H10O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00072 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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