基本情報
- CAS
111-80-8- 標準SMILES
CCCCCCC#CC(=O)OC- InChIKey
NTLJTUMJJWVCTL-UHFFFAOYSA-N- 分子式
- C10H16O2
- 平均分子量
- 168.23 g/mol
- 単同位体質量
- 168.11502975
概要
Methyl non-2-ynoate is a ynoate ester.
名称と識別子
- 優先名称
- Methyl 2-nonynoate
- IUPAC
- methyl non-2-ynoate
- 現地名
- 2-ノニン酸メチル
- 英語名
- Methyl 2-nonynoate
- 分子式
- C10H16O2
- 分子量
- 168.23
名称と別名
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
名称をさらに表示
2-ノニン酸メチル2-ノニン酸=メチルメチル ノナ-2-イノアートFEMA 2726Methylnon-2-inoatMETHYLOCTINCARBONATMethyl Octyne CarbonMethyl2-Nonynoate>methyloctynecarbonateMETHYL-2-NONYNOATE(SG)
8RN66UR57VNSC-72102DTXCID1027639CHEBI:51749RefChem:477265203-909-2Methyl octin carbonatemethyl octynecarboxylate
データベース識別子
- CAS
111-80-8- PubChem CID
- 8137
- DTXSID
DTXSID3047639- ChEMBL
CHEMBL3185173- ChEBI
CHEBI:51749- UNII
- 8RN66UR57V
- EC Number
- 203-909-2
- Nikkaji
- J34.596B
物性
構造計算による物性
- XLogP
- 3.7
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 5
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 183
実験および物理化学的性質
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
物理化学的性質
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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]
危険有害性情報
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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RB3450000
- 毒性
- The acute oral LD50 in rats was reported as 2.22 g/kg (1.79-2.65 g/kg) (Moreno, 1973) and the acute dermal LD50 in rabbits as less than 5 g/kg (Moreno, 1973)
化学と産業
薬理情報
Cellular LocationsExtracellular
用途と製造
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)]
関連反応
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