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58735-82-3 molecular structure
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ethyl (2-13C)acetate

ChemBase ID: 150882
Molecular Formular: C4H8O2
Molecular Mass: 89.09777484
Monoisotopic Mass: 89.05578433
SMILES and InChIs

SMILES:
CCOC(=O)[13CH3]
Canonical SMILES:
CCOC(=O)[13CH3]
InChI:
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i2+1
InChIKey:
XEKOWRVHYACXOJ-VQEHIDDOSA-N

Cite this record

CBID:150882 http://www.chembase.cn/molecule-150882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2-13C)acetate
IUPAC Traditional name
ethyl (2-13C)acetate
Synonyms
Ethyl acetate-2-13C
乙酸乙酯-2-13C
CAS Number
58735-82-3
MDL Number
MFCD00037530
PubChem SID
162245042
24856882
PubChem CID
10866261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
279390 external link Add to cart Please log in.
Data Source Data ID
PubChem 10866261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2793563  LogD (pH = 7.4) 0.2793563 
Log P 0.2793563  Molar Refractivity 22.1614 cm3
Polarizability 8.888966 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)
Melting Point
-84 °C(lit.) expand Show data source
Boiling Point
76-77 °C(lit.) expand Show data source
Flash Point
26.6 °F expand Show data source
-3 °C expand Show data source
Density
0.912 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.372(lit.) expand Show data source
Vapor Pressure
73 mmHg ( 20 °C) expand Show data source
Vapor Density
3 (vs air) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1173 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36-66-67 expand Show data source
Safety Statements
16-26-33 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Explode Limits
11.4 % expand Show data source
GHS Hazard statements
H225-H319-H336 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
RID/ADR
UN 1173 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 89.10 by atom % calculation expand Show data source
Linear Formula
13CH3CO2CH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 279390 external link
Packaging
1 g in ampule
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

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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