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935-12-6 molecular structure
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3-(oxolan-2-yl)propanoic acid

ChemBase ID: 18505
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
C(=O)(CCC1OCCC1)O
Canonical SMILES:
OC(=O)CCC1CCCO1
InChI:
InChI=1S/C7H12O3/c8-7(9)4-3-6-2-1-5-10-6/h6H,1-5H2,(H,8,9)
InChIKey:
WUPHOULIZUERAE-UHFFFAOYSA-N

Cite this record

CBID:18505 http://www.chembase.cn/molecule-18505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(oxolan-2-yl)propanoic acid
IUPAC Traditional name
3-(oxolan-2-yl)propanoic acid
Synonyms
3-(Tetrahydro-furan-2-yl)-propionic acid
3-(tetrahydro-2-furanyl)propanoic acid
3-tetrahydrofuran-2-ylpropanoic acid
CAS Number
935-12-6
MDL Number
MFCD03412485
PubChem SID
160981812
PubChem CID
263161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 263161 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.554613  H Acceptors
H Donor LogD (pH = 5.5) -0.39713675 
LogD (pH = 7.4) -2.1705368  Log P 0.5937712 
Molar Refractivity 35.7627 cm3 Polarizability 14.158536 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.58 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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