기본 정보
- CAS
111-80-8- 표준 SMILES
CCCCCCC#CC(=O)OC- InChIKey
NTLJTUMJJWVCTL-UHFFFAOYSA-N- 분자식
- C10H16O2
- 평균 분자량
- 168.23 g/mol
- 단동위원소 질량
- 168.11502975
개요
Methyl non-2-ynoate is a ynoate ester.
이름 및 식별자
- 우선 이름
- Methyl 2-nonynoate
- IUPAC
- methyl non-2-ynoate
- 현지명
- 노르보난-2-메탄올
- 영어명
- Methyl 2-nonynoate
- 분자식
- C10H16O2
- 분자량
- 168.23
이름 및 동의어
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
이름 더 보기
노르보난-2-메탄올메틸2-노니노에이트메틸2-노닌오에이트메틸옥틴카보네이트메틸 2-노닌오에이트FEMA 2726Methylnon-2-inoatMETHYLOCTINCARBONATMethyl Octyne CarbonMethyl2-Nonynoate>methyloctynecarbonateMETHYL-2-NONYNOATE(SG)
8RN66UR57VNSC-72102DTXCID1027639CHEBI:51749RefChem:477265203-909-2Methyl octin carbonatemethyl octynecarboxylate
데이터베이스 식별자
- CAS
111-80-8- PubChem CID
- 8137
- DTXSID
DTXSID3047639- ChEMBL
CHEMBL3185173- ChEBI
CHEBI:51749- UNII
- 8RN66UR57V
- EC Number
- 203-909-2
- Nikkaji
- J34.596B
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 183
실험 및 물리화학적 성질
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
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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]
유해성 정보
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
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RB3450000
- 독성
- 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)
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
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)]
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