78700

Methyl 2-octynoate

reference material

• Synonym(s): Methyl heptine carbonate, NSC 72098
• Linear Formula: CH₃(CH₂)₄C≡CCO₂CH₃
• CAS Number: 111-12-6
• Molecular Weight: 154.21
• Beilstein/REAXYS Number: 1756887
• EC Number: 203-836-6
• MDL number: MFCD00009530
• UNSPSC Code: 41116107

Properties

• grade: reference material
• Quality Level: 200
• assay: ≥97.0% (GC)
• shelf life: limited shelf life, expiry date on the label
• refractive index: n20/D 1.446 (lit.)
• bp: 217-220 °C (lit.)
• density: 0.92 g/mL at 25 °C (lit.)
• application(s): cleaning products; cosmetics; flavors and fragrances; food and beverages; personal care
• format: neat
• shipped in: wet ice
• storage temp.: −20°C
• 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

Description

General description

This reference material (RM) is produced and certified in accordance with ISO/IEC 17025. This RM is traceable to primary material from an NMI, e.g. NIST or NMIJ.

Methyl 2-octynoate, belonging to the class of acetylenic esters,[1] is an allergen found in cosmetics,[2] often used for green, violet-leaf, floral notes in fragrances.[1]

Application

Methyl 2-octynoate may be used as a fragrance allergen standard for the quantification of the analyte in cosmetics[3][2][4] using chromatography techniques.

Safety Information

• pictograms: GHS07,GHS09
• signalword: Warning
• hcodes: H317,H410
• pcodes: P261 - P272 - P273 - P280 - P302 + P352 - P333 + P313
• Hazard Classifications: Aquatic Acute 1 - Aquatic Chronic 3 - Skin Sens. 1A
• Storage Class: 10 - Combustible liquids
• wgk_germany: WGK 2
• flash_point_f: 192.2 °F - closed cup
• flash_point_c: 89 °C - closed cup