Methyl 2-octynoate
SIAL/78700 - reference material
Synonym: Methyl heptine carbonate; NSC 72098
CAS Number: 111-12-6
Empirical Formula (Hill Notation): C9H14O2
Molecular Weight: 154.21
EC Number: 203-836-6
MDL Number: MFCD00009530
Linear Formula: CH3(CH2)4C≡CCO2CH3
Product Type: Chemical
application(s) | cleaning products cosmetics flavors and fragrances food and beverages personal care |
assay | ≥97.0% (GC) |
bp | 217-220 °C (lit.) |
density | 0.92 g/mL at 25 °C (lit.) |
format | neat |
grade | reference material |
InChI | 1S/C9H14O2/c1-3-4-5-6-7-8 |
InChI key | FRLZQXRXIKQFNS-UHFFFAOYSA |
Quality Level | 200 ![]() |
refractive index | n |
shelf life | limited shelf life, expiry date on the label |
shipped in | wet ice |
SMILES string | CCCCCC#CC(=O)OC |
storage temp. | −20°C |
Application: | Methyl 2-octynoate may be used as a fragrance allergen standard for the quantification of the analyte in cosmetics using chromatography techniques. |
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, is an allergen found in cosmetics, often used for green, violet-leaf, floral notes in fragrances. |
Symbol | ![]() ![]() |
Signal word | Warning |
Hazard statements | H317 - H410 |
Precautionary statements | P261 - P272 - P273 - P280 - P302 + P352 - P333 + P313 |
WGK Germany | WGK 2 |
Flash Point(F) | 192.2 °F - closed cup |
Flash Point(C) | 89 °C - closed cup |
Purity | ≥97.0% (GC) |
bp | 217-220 °C (lit.) |
Density | 0.92 g/mL at 25 °C (lit.) |
Refractive Index | n |
Storage Temp. | −20°C |
UNSPSC | 41116107 |