277509
Methyl 2-octynoate
99%
Synonym(s):
Methyl heptine carbonate, NSC 72098
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About This Item
Linear Formula:
CH3(CH2)4C≡CCO2CH3
CAS Number:
Molecular Weight:
154.21
Beilstein:
1756887
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Assay
99%
form
liquid
refractive index
n20/D 1.446 (lit.)
bp
217-220 °C (lit.)
density
0.92 g/mL at 25 °C (lit.)
functional group
ester
SMILES string
CCCCCC#CC(=O)OC
InChI
1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChI key
FRLZQXRXIKQFNS-UHFFFAOYSA-N
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General description
Methyl 2-octynoate has been quantitated as suspected allergen in cosmetic products by headspace-programmed temperature vaporization-fast gas chromatography-quadrupole mass spectrometry. It participates in nickel-catalyzed carbocyclization of 2-iodoacetophenone to yield a 2,3-disubstituted indenol.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Aquatic Acute 1 - Aquatic Chronic 3 - Skin Sens. 1A
Storage Class Code
10 - Combustible liquids
WGK
WGK 2
Flash Point(F)
192.2 °F - closed cup
Flash Point(C)
89 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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Dinesh Kumar Rayabarapu et al.
Chemical communications (Cambridge, England), (9)(9), 942-943 (2002-07-19)
Carbocylization of o-halophenyl ketones with propiolates in the presence of Ni(dppe)Br2 and Zn powder in acetonitrile at 80 degrees C afforded the corresponding 2,3-disubstituted indenols.
I Takanami et al.
Gan no rinsho. Japan journal of cancer clinics, 30(4), 340-343 (1984-04-01)
Results of methyl heptine carbonate skin tests were compared with DNCB skin test results in 155 patients with chest diseases. Reactions to methyl heptine carbonate and DNCB were similar in 142 of 155 patients (92%). Forty-two lung cancer patients and
Miguel del Nogal Sánchez et al.
Analytical and bioanalytical chemistry, 397(6), 2579-2591 (2010-05-25)
In the present work, a strategy for the qualitative and quantitative analysis of 24 volatile compounds listed as suspected allergens in cosmetics by the European Union is reported. The list includes benzyl alcohol, limonene, linalool, methyl 2-octynoate, beta-citronellol, geraniol, citral
Allergic contact dermatitis from methyl heptine and methyl octine carbonates.
J S English et al.
Contact dermatitis, 18(3), 174-175 (1988-03-01)
Jurij J Hostynek et al.
Cutaneous and ocular toxicology, 25(4), 259-271 (2006-12-13)
The fragrance material methyl heptine carbonate has been cited as a moderately frequent cause of cosmetics-related allergic contact dermatitis. A review of the literature shows that when the underlying clinical data are analyzed, there is only one published case where
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