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2408-20-0 molecular structure
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prop-2-en-1-yl propanoate

ChemBase ID: 144975
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
CCC(=O)OCC=C
Canonical SMILES:
CCC(=O)OCC=C
InChI:
InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
InChIKey:
XRFWKHVQMACVTA-UHFFFAOYSA-N

Cite this record

CBID:144975 http://www.chembase.cn/molecule-144975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl propanoate
IUPAC Traditional name
prop-2-en-1-yl propanoate
Synonyms
Allyl propionate
丙酸烯丙酯
CAS Number
2408-20-0
EC Number
219-307-8
MDL Number
MFCD00048609
PubChem SID
24900816
162239187
PubChem CID
61319
FEMA ID
2040
Council of Europe Number
2094
Flavis Number
9.233

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W204005 external link Add to cart Please log in.
Data Source Data ID
PubChem 61319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.354334  LogD (pH = 7.4) 1.354334 
Log P 1.354334  Molar Refractivity 31.2024 cm3
Polarizability 12.307829 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
123-125 °C(lit.) expand Show data source
Flash Point
25 °C expand Show data source
77 °F expand Show data source
Density
0.913 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.41(lit.) expand Show data source
Organoleptic
apple; apricot; ethereal expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
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 3 expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥99% expand Show data source
Grade
Kosher expand Show data source
Linear Formula
C2H5CO2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W204005 external link
Packaging
9 kg in steel drum
Packaged in glass bottles

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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