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기본 정보
- CAS
16251-77-7- 표준 SMILES
CC(CC=O)c1ccccc1- InChIKey
MYHGOWDLVRDUFA-UHFFFAOYSA-N- 분자식
- C10H12O
- 평균 분자량
- 148.2 g/mol
- 단동위원소 질량
- 148.088815
개요
structure in first source
이름 및 식별자
- 우선 이름
- 3-Phenylbutanal
- IUPAC
- 3-phenylbutanal
- 현지명
- β-메틸벤젠프로파날 (CAS No. 16251-77-7)
- 영어명
- 3-Phenylbutyraldehyde
- 분자식
- C10H12O
- 분자량
- 148.2
이름 및 동의어
3-Phenylbutyraldehyde3-Phenylbutanal16251-77-7Benzenepropanal, beta-methyl-DTXSID40470981B5MVX2XGAJ82.489EDTXCID2027098RefChem:504931240-362-9Benzenepropanal, .beta.-methyl-3-phenylbutylaldehyde
이름 더 보기
β-메틸벤젠프로파날(CASNo.16251-77-7)Trifernal3-PHENYL BUTANALhyacinth butanalTRIFERNAL, FIRMENICH3-Phenylbutyraldehyd3-PhenylbutylraldehydePHENYLBUTYRALDEHYDE(3-)Benzenepropanal,βmethyl-
(+/-)-3-phenylbutyraldehydeTox21_302323MFCD00010698HYDROCINNAMALDEHYDE, .BETA.-METHYL-Q272521863-phenyl-butyraldehydeUNII-1B5MVX2XGA3-Methyl-3-phenylpropanal
데이터베이스 식별자
- CAS
16251-77-7- PubChem CID
- 85979
- DTXSID
DTXSID4047098- ChEMBL
CHEMBL3187537- UNII
- 1B5MVX2XGA
- EC Number
- 240-362-9、688-513-1
물성
구조 계산 물성보충 중
- XLogP
- 1.9
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 114
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (3-Phenylbutanal) -> IFRA transparency List
Physical DescriptionLiquid; CBI
물리화학적 성질
- 녹는점
- 205 · 205-207 °C(Solvent: Acetonitrile)
- 끓는 점
- 93 · 93-94 °C16 mm Hg(lit.)
- 밀도
- 0.997 g/mL · 0.997 g/mL at 25 °C(lit.)
- 증기압
- 31 Pa · 31Pa at 25℃
- 굴절률
- 20 · n20/D 1.5179(lit.)
- 인화점
- 206 °F · 206 °F
- 물리적 상태
- liquid
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 강력한 단풍 그린 허브 히아신스
- 냄새 유형
- 녹색
- 수용성
- 2 g/L · 2g/L at 20℃
- 화장품 원료 기능
- 향수
- InChI
- 1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
- InChIKey
- MYHGOWDLVRDUFA-UHFFFAOYSA-N
- SMILES
- [H]C(=O)CC(C)c1ccccc1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 90.6% (1374 of 1517) of all reports.
Not Classified
Aggregated GHS information provided per 1517 reports by companies from 5 notifications to the ECHA C&L Inventory.
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Chemical: Benzenepropanal, .beta.-methyl-
Benzenepropanal, .beta.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenepropanal, .beta.-methyl- 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)
Status: Active Update: 04-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11838
Benzenepropanal, .beta.-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Phenyl propanaldehydes
Hazard Classes and Categories
Not Classified
Skin Sens. 1 (100%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- 기존화학 물질
- 2011-3-5239
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
IFRA Fragrance Standards
3-Phenylbutanal
Benzenepropanal, β-methyl-; 3-Phenylbutyraldehyde; 3-Phenyl-3-methylpropanal; Trifernal (commercial name)
IFRA_STD_074.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 8 consumer products that contain 3-Phenylbutyraldehyde in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzenepropanal, .beta.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.17 [Products applied to the lips]
0.069 [Products applied to the axillae]
0.023 [Products applied to the face/body using fingertips]
0.44 [Products related to fine fragrances]
0.24 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.023 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
용도3-Phenylbutyraldehyde was used as a reactant to study the kinetics of the reaction of hydrogen peroxide and certain aromatic aldehydes with cytochrome P450BM3-F87G.
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