Basic information
- CAS
111-12-6- Standard SMILES
CCCCCC#CC(=O)OC- InChIKey
FRLZQXRXIKQFNS-UHFFFAOYSA-N- Molecular formula
- C9H14O2
- Average molar mass
- 154.21 g/mol
- Monoisotopic mass
- 154.09937969
Overview
Methyl 2-octynoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Methyl 2-octynoate
- IUPAC
- methyl oct-2-ynoate
- English name
- Methyl 2-octynoate
- Molecular formula
- C9H14O2
- Molecular weight
- 154.21
Names & synonyms
Methyl 2-octynoate111-12-6Methyl heptine carbonateFolioneMethyl 2-octynate2-OCTYNOIC ACID, METHYL ESTERVert de violette, artificialMethyl hept-1-yne-1-carboxylateMethyl pentylacetylenecarboxylateFEMA No. 2729DTXSID90470930TTP6YT2T3
Show more names
FEMA 2729Methyl heptyne carbonate1-HEPTYNE-1-CARBOXYLIC ACID METHYL ESTERmethyl2-octMETHYLOCTYNOATEOCTANOIC METHYLFOLIONE 5093003
NSC-72098DTXCID7027093RefChem:817769203-836-6Methyl oct-2-ynoateMethyl 2-octinateNSC 720982-Octynoic Acid Methyl Ester
Database identifiers
- CAS
111-12-6- PubChem CID
- 8092
- DTXSID
DTXSID9047093- ChEMBL
CHEMBL3185035- ChEBI
CHEBI:168485- UNII
- 0TTP6YT2T3
- EC Number
- 203-836-6
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
CosmeticsCosmetics ingredient -> Base; Flavor; Fragrance
SpringerMaterials PropertiesBoiling point
Fragrances
Fragrance substance (Methyl heptine carbonate) -> IFRA amendment 49
Fragrance Ingredient (Methyl 2-octynoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.919-0.924
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in water, glycerin
Soluble (in ethanol)
Boiling Point
217.00 to 220.00 °C. @ 760.00 mm Hg
215-217 °C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (97.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1763 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
Hazard information
Regulatory Information
Chemical: 2-Octynoic acid, methyl ester
Hazard Traits - Fragrance Allergen
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Methyl oct-2-ynoate (EC: 203-836-6)
2-Octynoic acid, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Chemicals with limited data availability that are used in fragrances: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (97.3%)
Skin sensitisation - category 1A
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RI2735000
- hs_code
- 29161900
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
IFRA Fragrance Standards
Methyl heptine carbonate
Methyl heptyne carbonate; Methyl 2-octynoate; Methyl oct-2-ynoate; MHC; 2-Octynoic acid, methyl ester; Folione (commercial name)
IFRA_STD_062.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household Products
Cosmetics product ingredient: Methyl 2-Octynoate (Methyl Oct-2-ynoate; Methyl heptine carbonate)
Information on 36 consumer products that contain Methyl 2 -Octynoate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Octynoic acid, methyl ester: ACTIVE
Restriction Limits in the Finished Product (%)
0.0085 [Products applied to the lips]
0.0025 [Products applied to the axillae]
0.051 [Products applied to the face/body using fingertips]
0.047 [Products related to fine fragrances]
0.012 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.012 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
Applications
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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