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150864-95-2 molecular structure
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1-ethylcyclopropane-1-carboxylic acid

ChemBase ID: 235219
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
C1(C(=O)O)(CC1)CC
Canonical SMILES:
CCC1(CC1)C(=O)O
InChI:
InChI=1S/C6H10O2/c1-2-6(3-4-6)5(7)8/h2-4H2,1H3,(H,7,8)
InChIKey:
POZHVHBTFKOUEN-UHFFFAOYSA-N

Cite this record

CBID:235219 http://www.chembase.cn/molecule-235219.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethylcyclopropane-1-carboxylic acid
IUPAC Traditional name
1-ethylcyclopropane-1-carboxylic acid
Synonyms
1-ethylcyclopropane-1-carboxylic acid
1-Ethyl-cyclopropanecarboxylic acid
CAS Number
150864-95-2
MDL Number
MFCD18253519
PubChem SID
164291129
PubChem CID
21960707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21960707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6739416  H Acceptors
H Donor LogD (pH = 5.5) 0.6714159 
LogD (pH = 7.4) -1.106413  Log P 1.5570334 
Molar Refractivity 29.1449 cm3 Polarizability 11.591434 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.208 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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