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13991-37-2 molecular structure
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(2E)-pent-2-enoic acid

ChemBase ID: 91095
Molecular Formular: C5H8O2
Molecular Mass: 100.11582
Monoisotopic Mass: 100.0524295
SMILES and InChIs

SMILES:
OC(=O)/C=C/CC
Canonical SMILES:
CC/C=C/C(=O)O
InChI:
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)
InChIKey:
YIYBQIKDCADOSF-UHFFFAOYSA-N

Cite this record

CBID:91095 http://www.chembase.cn/molecule-91095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-pent-2-enoic acid
pent-2-enoic acid
IUPAC Traditional name
trans-2-pentenoic acid
2-pentenoic acid
Synonyms
(E)-pent-2-enoic acid
trans-2-Pentenoic acid
2-Pentenoic acid
Pent-2-enoic acid 97%
trans-2-Pentenoic acid
β-ETHYL ACRYLIC ACID
反式-2-戊烯酸
2-戊烯酸
反式-2-戊烯酸
CAS Number
13991-37-2
EC Number
237-791-9
MDL Number
MFCD00002704
Beilstein Number
1720312
PubChem SID
162077799
24855698
PubChem CID
638122
FEMA ID
4193
Flavis Number
8.107

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.031307  H Acceptors
H Donor LogD (pH = 5.5) 0.7687742 
LogD (pH = 7.4) -0.9773943  Log P 1.364151 
Molar Refractivity 27.5659 cm3 Polarizability 10.226851 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)
Melting Point
08-Oct°C expand Show data source
8-10°C expand Show data source
9-11 °C(lit.) expand Show data source
Boiling Point
106 °C/20 mmHg(lit.) expand Show data source
200-203°C expand Show data source
96-97°C/10mm expand Show data source
Flash Point
102 °C expand Show data source
102°C expand Show data source
102°C(215°F) expand Show data source
215.6 °F expand Show data source
Density
0.99 expand Show data source
0.99 g/mL at 25 °C(lit.) expand Show data source
0.992 expand Show data source
Refractive Index
1.4515 expand Show data source
n20/D 1.452(lit.) expand Show data source
Storage Warning
Harmful/Corrosive expand Show data source
RTECS
SB2750000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-34 expand Show data source
34 expand Show data source
R:34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314 expand Show data source
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
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Purity
90+%, remainder other isomers expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤10% cis isomer expand Show data source
10% cis isomer(maximum) expand Show data source
Linear Formula
C2H5CH=CHCO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217262 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 259276 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W419301 external link
Packaging
1 sample in glass bottle
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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