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10321-71-8 molecular structure
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4-methylpent-2-enoic acid

ChemBase ID: 90970
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
OC(=O)/C=C/C(C)C
Canonical SMILES:
CC(/C=C/C(=O)O)C
InChI:
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3-5H,1-2H3,(H,7,8)
InChIKey:
QAOXMQCWUWZZNC-UHFFFAOYSA-N

Cite this record

CBID:90970 http://www.chembase.cn/molecule-90970.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylpent-2-enoic acid
(2E)-4-methylpent-2-enoic acid
IUPAC Traditional name
2-pentenoic acid, 4-methyl-
3-isopropyl acrylic acid
Synonyms
4-Methylpent-2-enoic acid 97%
4-Methyl-2-pentenoic acid
4-甲基-2-戊烯酸
CAS Number
10321-71-8
EC Number
233-706-4
MDL Number
MFCD00043804
PubChem SID
162077674
PubChem CID
642039

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 642039 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.1246214  H Acceptors
H Donor LogD (pH = 5.5) 1.1234012 
LogD (pH = 7.4) -0.6029627  Log P 1.65117 
Molar Refractivity 32.1145 cm3 Polarizability 12.059587 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)
Boiling Point
212°C expand Show data source
212°C expand Show data source
Flash Point
>100°C expand Show data source
>100°C(212°F) expand Show data source
Density
0.959 expand Show data source
Refractive Index
1.4485 expand Show data source
Storage Warning
Corrosive/Keep Cold expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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