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5650-75-9 molecular structure
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2-methylidenepentanoic acid

ChemBase ID: 139474
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

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

Cite this record

CBID:139474 http://www.chembase.cn/molecule-139474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylidenepentanoic acid
IUPAC Traditional name
2-methylidenepentanoic acid
Synonyms
2-Propylacrylic acid
2-丙基丙烯酸
CAS Number
5650-75-9
MDL Number
MFCD05664276
PubChem SID
162233722
24881306
PubChem CID
5165043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
591009 external link Add to cart Please log in.
Data Source Data ID
PubChem 5165043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.0670643  H Acceptors
H Donor LogD (pH = 5.5) 1.2486335 
LogD (pH = 7.4) -0.4905344  Log P 1.817635 
Molar Refractivity 30.8505 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
165-188 °C(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
0.951 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.441(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
99% expand Show data source
Contains
150 ppm BHT as inhibitor expand Show data source
Linear Formula
CH3(CH2)2(=CH2)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 591009 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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