기본 정보
- CAS
68140-48-7- 표준 SMILES
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C- InChIKey
IMRYETFJNLKUHK-UHFFFAOYSA-N- 분자식
- C18H26O
- 평균 분자량
- 258.4 g/mol
- 단동위원소 질량
- 258.19836545
개요
Traseolide is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant. It has a role as a fragrance and an odorant receptor agonist. It is a member of indanes, a methyl ketone and an aromatic ketone.
이름 및 식별자
- 우선 이름
- Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
- IUPAC
- 1-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanone
- 현지명
- 트라세올리드
- 영어명
- TRASEOLIDE
- 분자식
- C18H26O
- 분자량
- 258.4
이름 및 동의어
TraesolideEINECS 268-799-0CCRIS 8407HSDB 8418Ethanone, 1-(2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)-Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-RefChem:592422Ethanone, 1-2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl-68140-48-71-(1,1,2,6-tetramethyl-3-propan-2-yl-2,3-dihydroinden-5-yl)ethanoneEthanone,1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-MFCD00169851
이름 더 보기
트라세올리드ATHraseolideTRASEOLIDEATII (Traseolid)ATII (Traseolide)Traesolide (>90%)
1-(3-Isopropyl-1,1,2,6-tetramethyl-2,3-dihydro-1H-inden-5-yl)ethanone1-(2,3-Dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl)ethan-1-oneATIIKetone, 3-isopropyl-1,1,2,6-tetramethyl-5-indanyl methylSCHEMBL154966CHEMBL4547572DTXSID9052393SCHEMBL29403849
데이터베이스 식별자
- CAS
68140-48-7- PubChem CID
- 91696
- DTXSID
DTXSID9052393- ChEMBL
CHEMBL4547572- ChEBI
CHEBI:63781- EC Number
- 268-799-0
- Nikkaji
- J334.077E
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 19
- 형식 전하
- 0
- 복잡도
- 355
실험 및 물리화학적 성질
Collision Cross Section168.93 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
물리화학적 성질
- 끓는 점
- 350 · 350.0±31.0 °C(Predicted)
- 밀도
- 0.933 · 0.933±0.06 g/cm3(Predicted)
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- Oil to Thick Oil
- 색상
- 무색
- 냄새
- 100 %에서 · 100.00%에서. 드라이 스위트 앰버 머스크 허브 크리미
- 냄새 유형
- 사향
- Henry's Law Constant
- 2.3 · 2.3×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- 화장품 원료 기능
- 향수
- LogP
- 5.018 · 5.018 (est)
- NIST
- 1 · Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1h-inden-5-yl]-(68140-48-7)
- EPA
- 1 · Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]- (68140-48-7)
화학적 성질
TRASEOLIDE is a musk fragrance that is prepared from toluene and isobutanoyl chloride by a Friedel–Crafts reaction that yields p-tolyl isopropyl ketone; the ketone is reduced to the corresponding alcohol. Chlorination and treatment with 2-methyl-2-butene yield 1 (cipher)- isopropyl-2,3,3,5-tetramethylindane, which gives the title compound through a Friedel–Crafts reaction with acetyl chloride: It is used in perfume compositions for soaps and detergents.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1609 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-
REACH registered substance: 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]ethan-1-one (EC: 268-799-0)
Ethanone, 1-2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Celestolide and related polycyclic musks: Environment tier II assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- tsca
- TSCA listed
- 유해 물질 데이터
- 68140-48-7(Hazardous Substances Data)
화학 및 산업
용도 및 제조
General Manufacturing InformationEthanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-inden-5-yl]-: ACTIVE
응용 분야
용도A component of Musk fragrances.
공급사31 곳
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Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
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추가 설명
정의ChEBI: An indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by single methyl groups at C-2 and C-6, by an isopropyl group at C-3 and by an acetyl group at C-6. It is a constituent of musk odorant.
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