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111-12-6 | Methyl 2-octynoate
CAS No: 111-12-6 Catalog No: AG003567 MDL No:MFCD00009530
Product Description
Catalog Number:
AG003567
Chemical Name:
Methyl 2-octynoate
CAS Number:
111-12-6
Molecular Formula:
C9H14O2
Molecular Weight:
154.2063
MDL Number:
MFCD00009530
IUPAC Name:
methyl oct-2-ynoate
InChI:
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChI Key:
FRLZQXRXIKQFNS-UHFFFAOYSA-N
SMILES:
CCCCCC#CC(=O)OC
EC Number:
203-836-6
UNII:
0TTP6YT2T3
NSC Number:
72098
FEMA Number:
2729
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
154.099g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
154.209g/mol
Monoisotopic Mass:
154.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study. | Toxicology in vitro : an international journal published in association with BIBRA 20160401 |
| Relating skin sensitizing potency to chemical reactivity: reactive Michael acceptors inhibit NF-κB signaling and are less sensitizing than S(N)Ar- and S(N)2- reactive chemicals. | Chemical research in toxicology 20111121 |
| Determination of suspected allergens in cosmetic products by headspace-programmed temperature vaporization-fast gas chromatography-quadrupole mass spectrometry. | Analytical and bioanalytical chemistry 20100701 |
| Active sensitization and contact allergy to methyl 2-octynoate. | Contact dermatitis 20100201 |
| Is there evidence that methyl heptine carbonate causes allergic contact dermatitis? | Cutaneous and ocular toxicology 20060101 |
| Synthesis of seven-membered lactones via nickel- and zinc-catalyzed highly regio- and stereoselective cyclization of 2-iodobenzyl alcohols with propiolates. | Journal of the American Chemical Society 20020522 |
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