기본 정보
- CAS
111-12-6- 표준 SMILES
CCCCCC#CC(=O)OC- InChIKey
FRLZQXRXIKQFNS-UHFFFAOYSA-N- 분자식
- C9H14O2
- 평균 분자량
- 154.21 g/mol
- 단동위원소 질량
- 154.09937969
개요
Methyl 2-octynoate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Methyl 2-octynoate
- IUPAC
- methyl oct-2-ynoate
- 현지명
- 메칠2-옥티노에이트
- 영어명
- Methyl 2-octynoate
- 분자식
- C9H14O2
- 분자량
- 154.21
이름 및 동의어
Methyl 2-octynoate111-12-6Methyl heptine carbonateFolioneMethyl 2-octynate2-OCTYNOIC ACID, METHYL ESTERVert de violette, artificialMethyl hept-1-yne-1-carboxylateMethyl pentylacetylenecarboxylateFEMA No. 2729DTXSID90470930TTP6YT2T3
이름 더 보기
메칠2-옥티노에이트메칠2-옥티노에이트메틸2-옥티노에이트FEMA 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
데이터베이스 식별자
- CAS
111-12-6- PubChem CID
- 8092
- DTXSID
DTXSID9047093- ChEMBL
CHEMBL3185035- ChEBI
CHEBI:168485- UNII
- 0TTP6YT2T3
- EC Number
- 203-836-6
- Nikkaji
- J22.135J
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 170
실험 및 물리화학적 성질
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
Refractive Index1.443-1.449
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
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]
유해성 정보
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
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RI2735000
- HS 번호
- 29161900
- risk_code
- 22-38
- hazard_code
- Xn
- safety_code
- 26-36
- 기존화학 물질
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
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)]
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