기본 정보
- 표준 SMILES
CC(C)CC(O)Cc1ccccc1- InChIKey
IUADYGVMSDKSMB-UHFFFAOYSA-N- 분자식
- C12H18O
- 평균 분자량
- 178.27 g/mol
- 단동위원소 질량
- 178.1357652
개요
4-Methyl-1-phenyl-2-pentanol is a member of benzenes.
이름 및 식별자
- 우선 이름
- alpha-(2-Methylpropyl)benzeneethanol
- IUPAC
- 4-methyl-1-phenylpentan-2-ol
- 현지명
- 4-메틸-1-페닐-2-펜타놀
- 영어명
- 4-Methyl-1-phenyl-2-pentanol
- 분자식
- C12H18O
- 분자량
- 178.27
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
7779-78-4- PubChem CID
- 62661
- DTXSID
DTXSID8047717- ChEMBL
CHEMBL3187810- ChEBI
CHEBI:197064- UNII
- 2SBL0E1I0N
- EC Number
- 231-939-6
- Nikkaji
- J181.792B
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 125
실험 및 물리화학적 성질
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
물리화학적 성질
- 끓는 점
- 123 °C · 123 °C / 11mmHg
- 밀도
- 0.95 · 0.95
- 굴절률
- 1.503 to · 1.5030 to 1.5070
- FEMA
- 2208 · 2208 | ALPHA-ISOBUTYLPHENETHYL ALCOHOL
- 인화점
- 110 °C · 110 °C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- slightly oily liquid. insoluble in water, miscible with alcohol and oils.
- 물리적 상태
- 투명한 액체
- Specific Gravity
- 0.94 · 0.94
- 색상
- 무색 내지 거의 무색
- 냄새
- 100 %에서 · 100.00%에서. 녹색 꽃무늬 허브 셀러리 크리미
- 냄새 유형
- 녹색
- 생물학적 소스
- synthetic
- JECFA Number
- 827 · 827
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C12H18O/c1-10(2)8-12(13)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3
- InChIKey
- IUADYGVMSDKSMB-UHFFFAOYSA-N
- SMILES
- CC(C)CC(O)Cc1ccccc1
- LogP
- 3.12 · 3.12
- EPA
- Benzeneethanol, .alpha.-(2-methylpropyl)- (7779-78-4)
화학적 성질
α-Isobutylphenethyl alcohol has a green floral, fresh, slightly sweet aroma.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 75.2% (121 of 161) of all reports.
Warning
H302 (24.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 161 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzeneethanol, .alpha.-(2-methylpropyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneethanol, .alpha.-(2-methylpropyl)-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DA0513300
- HS 번호
- 2906290090
- risk_code
- 22-36-52/53
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
개요α-Isobutylphenethyl alcohol has a green, floral, somewhat herbaceous odor and a buttery, oily, caramellic flavor. May be prepared by reacting isobutyl aldehyde with benzyl magnesium chloride.
용도α-Isobutylphenethyl alcohol is an excellent modifier in heavy and green floral fragrance types, in Oriental or Chypre bases, etc. It may form a significant basis of Honeysuckle, Freesia or variations of Rose or Muguet. It is used in flavor compositions for imitation Butter, Caramel, Chocolate, Fruit and Spice in concentrations equivalent to 50 ppm in the finished consumer product.
제조 방법
By reacting isobutyl aldehyde with benzyl magnesium chloride.
상·하류 제품 정보
상류 원료
공급사50 곳
관련 반응
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