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623-43-8 molecular structure
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methyl but-2-enoate

ChemBase ID: 146754
Molecular Formular: C5H8O2
Molecular Mass: 100.11582
Monoisotopic Mass: 100.0524295
SMILES and InChIs

SMILES:
C/C=C/C(=O)OC
Canonical SMILES:
C/C=C/C(=O)OC
InChI:
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3
InChIKey:
MCVVUJPXSBQTRZ-UHFFFAOYSA-N

Cite this record

CBID:146754 http://www.chembase.cn/molecule-146754.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl but-2-enoate
methyl (2E)-but-2-enoate
IUPAC Traditional name
methyl but-2-enoate
methyl (2E)-but-2-enoate
Synonyms
Methyl crotonate
trans-Methyl crotonate
Crotonic acid methyl ester
Methyl but-2-enoate
(E)-Methyl but-2-enoate
巴豆酸甲酯
CAS Number
623-43-8
EC Number
210-793-7
MDL Number
MFCD00009287
Beilstein Number
1720292
Merck Index
142597
PubChem SID
24848413
24856951
162240946
PubChem CID
638132

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2988096  LogD (pH = 7.4) 1.2988096 
Log P 1.2988096  Molar Refractivity 27.734 cm3
Polarizability 10.472008 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
118-120 °C(lit.) expand Show data source
118-120°C expand Show data source
Flash Point
-1 °C expand Show data source
30.2 °F expand Show data source
4°C(40°F) expand Show data source
Density
0.944 expand Show data source
0.944 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4245 expand Show data source
n20/D 1.423(lit.) expand Show data source
n20/D 1.425 expand Show data source
RTECS
GQ5710000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
9-16-23-26-33-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-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
RID/ADR
UN 3272 3/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Impurities
≤2% methyl isocrotonate expand Show data source
Linear Formula
CH3CH=CHCOOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 139459 external link
Packaging
5, 100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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