Basic information
- CAS
111-80-8- Standard SMILES
CCCCCCC#CC(=O)OC- InChIKey
NTLJTUMJJWVCTL-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Overview
Methyl non-2-ynoate is a ynoate ester.
Names & identifiers
- Preferred name
- Methyl 2-nonynoate
- IUPAC
- methyl non-2-ynoate
- English name
- Methyl 2-nonynoate
- Molecular formula
- C10H16O2
- Molecular weight
- 168.23
Names & synonyms
Methyl 2-nonynoateMethyl non-2-ynoate111-80-8Methyl octine carbonate2-Nonynoic acid methyl esterMethyl octyne carbonate2-NONYNOIC ACID, METHYL ESTERMethyloctyne carboxylateMethyloctyne carbonateOctynecarboxylic acid, methyl esterFEMA No. 2726DTXSID3047639
Show more names
FEMA 2726Methylnon-2-inoatMETHYLOCTINCARBONATMethyl Octyne CarbonMethyl2-Nonynoate>methyloctynecarbonateMETHYL-2-NONYNOATE(SG)
8RN66UR57VNSC-72102DTXCID1027639CHEBI:51749RefChem:477265203-909-2Methyl octin carbonatemethyl octynecarboxylate
Database identifiers
- CAS
111-80-8- PubChem CID
- 8137
- DTXSID
DTXSID3047639- ChEMBL
CHEMBL3185173- ChEBI
CHEBI:51749- UNII
- 8RN66UR57V
- EC Number
- 203-909-2
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Fragrances
Fragrance substance (Methyl octine carbonate) -> IFRA amendment 49
Fragrance Ingredient (Methyl 2-nonynoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.913-0.916
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
121.00 to 122.00 °C. @ 20.00 mm Hg
121-122 °C (20 mm Hg)
Refractive Index1.445-1.451
Physical Description
Liquid
Liquid
Colourless oily liquid; Peach, violet aroma
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 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P332+P317, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1828 reports by companies from 13 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-Nonynoic acid, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Nonynoic acid, methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Nonynoic acid, methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Methyl non-2-ynoate (EC: 203-909-2)
Methyl 2-nonynoate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Octynoic and nonynoic acid esters
Hazard Classes and Categories
Acute Tox. 4 (99.6%)
Skin sensitisation - category 1A
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2023: 19,263 lb
Consumer UsesFragrance
Industry UsesFragrance
IFRA Fragrance Standards
Methyl octine carbonate
Methyl octyne carbonate; Methyl 2-nonynoate; 2-Nonynoic acid, methyl ester; MOC
IFRA_STD_064.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 ProductsInformation on 16 consumer products that contain Methyl Octine Carbonate 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 Information
Soap, Cleaning Compound, and Toilet Preparation Manufacturing
2-Nonynoic acid, methyl ester: ACTIVE
Restriction Limits in the Finished Product (%)
0.0018 [Products applied to the lips]
0.00055 [Products applied to the axillae]
0.011 [Products applied to the face/body using fingertips]
0.01 [Products related to fine fragrances]
0.0026 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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