기본 정보
- CAS
62518-65-4- 표준 SMILES
CC(C=O)Cc1cccc(C(C)(C)C)c1- InChIKey
GLZRHVTZLDNUQP-UHFFFAOYSA-N- 분자식
- C14H20O
- 평균 분자량
- 204.31 g/mol
- 단동위원소 질량
- 204.15141526
이름 및 식별자
- 우선 이름
- 3-(3-tert-Butylphenyl)-2-methylpropanal
- IUPAC
- 3-(3-tert-butylphenyl)-2-methylpropanal
- 현지명
- 3-(m-tert-부틸페닐)-2-메틸프로피온알데히드
- 영어명
- 3-(m-tert-butylphenyl)-2-methylpropionaldehyde
- 분자식
- C14H20O
- 분자량
- 204.31
이름 및 동의어
3-(3-tert-Butylphenyl)-2-methylpropanal62518-65-43-(m-tert-Butylphenyl)-2-methylpropionaldehydeUGB2D7505HBenzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-EINECS 263-580-6Benzenepropanal, 3-(1,1-dimethylethyl)-alpha-methyl-DTXSID8052304EC 263-580-63-(1,1-DIMETHYLETHYL)-.ALPHA.-METHYLBENZENEPROPANALRefChem:492216DTXCID5030876
이름 더 보기
3-(m-tert-부틸페닐)-2-메틸프로피온알데히드Mefloral3-tert-Butyl-α-methylbenzenepropanalmeta-tert-butyl phenyl isobutyraldehydetert-butyl-alpha-methylhydrocinnamic aldehyde3-tert-Butyl-ALPHA-methyldihydrocinnamaldehydeBenzenepropanal, 3-(1,1-dimethylethyl)-α-methyl-3-(1,1-dimethylethyl)- alpha-methyl-benzenepropana3-(1,1-dimethylethyl)-.alpha.-methyl-Benzenepropanal
3(3tertButylphenyl)2methylpropanalBenzenepropanal, 3(1,1dimethylethyl)alphamethyl3-(1,1-DIMETHYLETHYL)-ALPHA-METHYLBENZENEPROPANAL263-580-6UNII-UGB2D7505HSCHEMBL779665SCHEMBL30600480DB-365655
데이터베이스 식별자
- CAS
62518-65-4- PubChem CID
- 112494
- DTXSID
DTXSID8052304- UNII
- UGB2D7505H
- EC Number
- 263-580-6
- Nikkaji
- J307.062J
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 202
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Aldehydes
FragrancesFragrance substance (3-(m-tert-Butylphenyl)-2-methylpropionaldehyde (m-BMHCA)) -> IFRA amendment 49
Physical DescriptionLiquid; [ECHA REACH Registrations]
물리화학적 성질
- 끓는 점
- 270.2 · 270.2±9.0 °C(Predicted)
- 밀도
- 0.93 · 0.930±0.06 g/cm3(Predicted)
- 증기압
- 0.43 Pa · 0.43Pa at 20℃
- Henry's Law Constant
- 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- 화장품 원료 기능
- 향수
- LogP
- 0.424 · 0.424 (est)
- EPA
- 3 · Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl- (62518-65-4)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (36%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 278 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-
Status: Active Update: 26-09-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/10357
Other Safety InformationIMAP assessments - Benzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-: Environment tier I assessment
Hazards SummaryPossible fetal toxicant; [ECHA REACH Registrations]
Hazard Classes and CategoriesAcute Tox. 4 (36%)
안전 데이터
- tsca
- TSCA listed
화학 및 산업
용도 및 제조
UsesUsed as an intermediate; [ECHA REACH Registrations]
IFRA Fragrance Standards
3-(m-tert-Butylphenyl)-2-methylpropionaldehyde (m-BMHCA)
Benzenepropanal, 3-(1,1-dimethylethyl)-α-methyl-; 3-(3-tert-Butylphenyl)-2-methylpropanal; m-BMHCA
IFRA_STD_013.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
General Manufacturing InformationBenzenepropanal, 3-(1,1-dimethylethyl)-.alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0086 [Products applied to the lips]
0.094 [Products applied to the axillae]
0.21 [Products applied to the face/body using fingertips]
1.8 [Products related to fine fragrances]
0.45 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.28 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
공급사1 곳
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
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