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96107-27-6 molecular structure
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ethyl 3-hydroxy-2-propylpent-4-enoate

ChemBase ID: 171233
Molecular Formular: C10H18O3
Molecular Mass: 186.24812
Monoisotopic Mass: 186.12559444
SMILES and InChIs

SMILES:
C=CC(C(C(=O)OCC)CCC)O
Canonical SMILES:
CCCC(C(C=C)O)C(=O)OCC
InChI:
InChI=1S/C10H18O3/c1-4-7-8(9(11)5-2)10(12)13-6-3/h5,8-9,11H,2,4,6-7H2,1,3H3
InChIKey:
PMLDEXGHONSIST-UHFFFAOYSA-N

Cite this record

CBID:171233 http://www.chembase.cn/molecule-171233.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-hydroxy-2-propylpent-4-enoate
IUPAC Traditional name
ethyl 3-hydroxy-2-propylpent-4-enoate
Synonyms
Ethyl 2-Propyl-3-hydroxy-4-pentenoate
3-Hydroxy-2-propyl-4-pentenoic Acid Ethyl Ester(Mixture of diastereomers)
CAS Number
96107-27-6
PubChem SID
164227143
PubChem CID
46783608

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H952630 external link Add to cart
PubChem 46783608 external link
Data Source Data ID Price
TRC
H952630 external link Add to cart Please log in.
Data Source Data ID
PubChem 46783608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.344547  H Acceptors
H Donor LogD (pH = 5.5) 1.9222615 
LogD (pH = 7.4) 1.9222615  Log P 1.9222615 
Molar Refractivity 51.1724 cm3 Polarizability 20.296568 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)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H952630 external link
Intermediate in the preparation of Valproic acid metabolites

REFERENCES

REFERENCES

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  • • Lee, R., et al.: J. Pharm. Sci., 78, 667 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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