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55314-57-3 molecular structure
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ethyl pent-2-ynoate

ChemBase ID: 106872
Molecular Formular: C7H10O2
Molecular Mass: 126.1531
Monoisotopic Mass: 126.06807956
SMILES and InChIs

SMILES:
CCOC(=O)C#CCC
Canonical SMILES:
CCC#CC(=O)OCC
InChI:
InChI=1S/C7H10O2/c1-3-5-6-7(8)9-4-2/h3-4H2,1-2H3
InChIKey:
XDPRPKSTFBPPHU-UHFFFAOYSA-N

Cite this record

CBID:106872 http://www.chembase.cn/molecule-106872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl pent-2-ynoate
IUPAC Traditional name
ethyl pent-2-ynoate
Synonyms
ETHYL-2-PENTYNOATE
Ethyl 2-pentynoate
2-Pentynoic acid ethyl ester
2-戊炔酸乙酯
CAS Number
55314-57-3
EC Number
259-588-4
MDL Number
MFCD00015221
Beilstein Number
1750016
PubChem SID
24882479
162087335
PubChem CID
99169

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99169 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.199004  LogD (pH = 7.4) 2.199004 
Log P 2.199004  Molar Refractivity 35.4035 cm3
Polarizability 13.2989 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
178-179 °C(lit.) expand Show data source
178-179°C expand Show data source
Flash Point
100.4 °F expand Show data source
38 °C expand Show data source
64°C(147°F) expand Show data source
Density
0.957 expand Show data source
0.957 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4398 expand Show data source
n20/D 1.439(lit.) 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
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
10-43 expand Show data source
Safety Statements
16-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H318-H334 expand Show data source
H227 expand Show data source
GHS Precautionary statements
P261 expand Show data source
P261-P280-P305 + P351 + P338-P342 + P311 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
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H10O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201708 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 632112 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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