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Methyl non-2-ynoate

CAS No.:
111-80-8
Catalog Number:
AG003ROY
Molecular Formula:
C10H16O2
Molecular Weight:
168.2328
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Product Description
Catalog Number:
AG003ROY
Chemical Name:
Methyl non-2-ynoate
CAS Number:
111-80-8
Molecular Formula:
C10H16O2
Molecular Weight:
168.2328
MDL Number:
MFCD00009547
IUPAC Name:
methyl non-2-ynoate
InChI:
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
InChI Key:
NTLJTUMJJWVCTL-UHFFFAOYSA-N
SMILES:
CCCCCCC#CC(=O)OC
EC Number:
203-909-2
UNII:
8RN66UR57V
NSC Number:
72102
FEMA Number:
2726
Properties
Complexity:
183  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.115g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.236g/mol
Monoisotopic Mass:
168.115g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  
Literature
Title Journal
An in vitro test to screen skin sensitizers using a stable THP-1-derived IL-8 reporter cell line, THP-G8. Toxicological sciences : an official journal of the Society of Toxicology 20111201
A new in vitro method for identifying chemical sensitizers combining peptide binding with ARE/EpRE-mediated gene expression in human skin cells. Cutaneous and ocular toxicology 20100901
Identification of 2-nonynoic acid, a cosmetic component, as a potential trigger of primary biliary cirrhosis. Journal of autoimmunity 20060801
Properties