Grundinformationen
- CAS
111-80-8- Standard-SMILES
CCCCCCC#CC(=O)OC- InChIKey
NTLJTUMJJWVCTL-UHFFFAOYSA-N- Summenformel
- C10H16O2
- Durchschnittliche Molmasse
- 168,23 g/mol
- Monoisotopische Masse
- 168,11502975
Überblick
Methyl non-2-ynoate is a ynoate ester.
Namen und Bezeichner
- Bevorzugter Name
- Methyl 2-nonynoate
- IUPAC
- methyl non-2-ynoate
- Lokaler Name
- Methylnon-2-inoat
- Englischer Name
- Methyl 2-nonynoate
- Summenformel
- C10H16O2
- Molmasse
- 168.23
Namen und Synonyme
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
Weitere Namen anzeigen
FEMA 2726Methylnon-2-inoatMETHYLOCTINCARBONATMethyl Octyne CarbonMethyl2-Nonynoate>methyloctynecarbonateMETHYL-2-NONYNOATE(SG)
8RN66UR57VNSC-72102DTXCID1027639CHEBI:51749RefChem:477265203-909-2Methyl octin carbonatemethyl octynecarboxylate
Datenbank-Bezeichner
- CAS
111-80-8- PubChem CID
- 8137
- DTXSID
DTXSID3047639- ChEMBL
CHEMBL3185173
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 183
Experimentelle und physikochemische Eigenschaften
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
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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]
Gefahrenhinweise
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
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
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)]
Zugehörige Reaktionen
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Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
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