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Molecule
ID:135367
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₃H₄O
Molecular Mass
57.05591484
Exact Mass
57.02956959
Charge
0
InChI
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2/i2+1
InChIKey
HGINCPLSRVDWNT-VQEHIDDOSA-N
Canonic Smiles
C=[13CH]C=O
Isomeric Smiles
C=[13CH]C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.37433103
LogD (pH = 7.4)
0.37433103
Log P
0.37433103
Molar Refractivity
16.366
Polarizability
6.085805
Polar Surface Area
17.07
Rotatable Bonds
1
Lipinski's Rule of Five
true
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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General Information
Calculated Properties
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RDKit
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JChem
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC name
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IUPAC Traditional name
Registration numbers
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
Properties
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Sigma Aldrich
606421
Academic Data
PubChem
71309244
Names and Identifiers
Synonyms
2-Propenal-2-13C
2-丙烯醛-2-13C
丙烯醛-2-13C
Acrolein-2-13C
IUPAC name
(2-
1
3
C)prop-2-enal
IUPAC Traditional name
(2-
1
3
C)prop-2-enal
Registration numbers
EC Number
203-453-4
MDL Number
MFCD04118200
PubChem SID
162229641
PubChem CID
71309244
Molecule Details
Sigma Aldrich
606421
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Properties
•
Product Information
•
Physical Property
•
Safety Information
Properties
Product Information
Linear Formula
H2C=13CHCHO
Source
Mol. Weight
mol wt 57.05 by atom % calculation
Source
Impurities
≤10% water
Source
Purity
90% (CP)
Source
Contains
hydroquinone as stabilizer
Source
99 atom % 13C
Source
Physical Property
M+1
Source
-87 °C(lit.)
Source
53 °C(lit.)
Source
0.850 g/mL at 25 °C
Source
Safety Information
Hazardous to the aquatic environment
Acute hazard, category1
Chronic hazard, categories 1,2
Source
Corrosive to metals, category 1
Skin corrosion, categories 1A,1B,1C
Serious eye damage, category 1
Source
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
European Hazard Symbols
Highly toxic (T+)
Source
Nature polluting (N)
Flammable (F)
UN Number
1092
Source
GHS Signal Word
Danger
Source
GHS Precautionary statements
P260
-
P273
-
P280
-
P284
-
P301+P310
-
P305+P351+P338
Source
Safety Statements
23
-
26
-
28
-
36/37/39
-
45
-
61
Source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US)
Source
RID/ADR
UN 1092 6.1/PG 1
Source
Hazard Class
6.1
Source
German water hazard class
3
Source
GHS Hazard statements
H301
-
H311
-
H314
-
H330
-
H400
Source
MSDS Link
Download link
Source
Risk Statements
11
-
24/25
-
26
-
34
-
50
Source
Packing Group
1
Source
Isotopic Purity
Mass Shift
Melting Point
Boiling Point
Density
GHS Pictograms
Source
Source