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2-Phenylpropanal

HCID 7146
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기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
93-53-8
표준 SMILES
CC(C=O)c1ccccc1
InChIKey
IQVAERDLDAZARL-UHFFFAOYSA-N
분자식
C9H10O
평균 분자량
134.17 g/mol
단동위원소 질량
134.07316494

개요

2-phenylpropanal is a member of the class of phenylacetaldehydes that is phenylacetaldehyde in which a hydrogen alpha to the aldehyde carbonyl group has been replaced by a methyl group. The major species at pH 7.3.

이름 및 식별자

우선 이름
2-Phenylpropanal
IUPAC
2-phenylpropanal
영어명
2-PHENYLPROPIONALDEHYDE
분자식
C9H10O
분자량
134.18

이름 및 동의어

2-Phenylpropanal2-PhenylpropionaldehydeHydratropaldehyde93-53-8Hydratropic aldehydeHyacinthalCumene aldehydeHydratropa aldehydeHydrotropic aldehyde2-Phenyl-1-propanalalpha-Phenylpropionaldehydealpha-Formylethylbenzene
이름 더 보기
2-PHENYLPROPANOLFEMA 2886NSC 5231cumenealdehyde2-PHENYLPRPANAL
Aldehyd hydratropovyalpha-Methylphenylacetaldehydealpha-Methylbenzeneacetaldehyde2-phenylpropanaldehydealpha-Methyl-alpha-toluic aldehydeFEMA No. 2886DTXSID00526298JKX55PKZQ

데이터베이스 식별자

CAS
93-53-8
PubChem CID
7146
DTXSID
DTXSID0052629
ChEMBL
CHEMBL3730701
ChEBI
CHEBI:149463
UNII
8JKX55PKZQ
EC Number
202-255-5
Nikkaji
J35.593C

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
2
무거운 원자 수
10
형식 전하
0
복잡도
103

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aldehydes
FragrancesFragrance Ingredient (2-Phenylpropionaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.998-1.006
Flavoring AgentsEU Flavoring substances
Solubility · 2건

Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in glycerin

Soluble (in ethanol)

Boiling Point · 2건

92.00 to 94.00 °C. @ 12.00 mm Hg

202-205 °C

Refractive Index1.515-1.520
Physical Description · 2건

Liquid; [Alfa Aesar MSDS]

Colourless to pale yellow liquid; Intense, green, floral aroma reminiscent of hyacinth

물리화학적 성질

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P318, P321, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1680 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 4건

Chemical: Benzeneacetaldehyde, .alpha.-methyl-

Regulation (EC) No 1831/2003 (amended)

REACH registered substance: Hydratropaldehyde (EC: 202-255-5)

2-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzeneacetaldehyde, .alpha.-methyl-: Environment tier I assessment
Hazards Summary · 1건

Decreased sperm counts in 14-day oral study of male rats at 75 and 250 mg/kg/day; [EPA - TSCATS] Causes coma in oral lethal-dose studies of rats; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
CY1460000
HS 번호
29122990
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesUsed as a flavoring agent; [FDA]
IFRA Fragrance Standards · 6건

2-Phenylpropionaldehyde

Benzeneacetaldehyde, α-methyl-; Hydratropaldehyde; α-Methylphenylacetaldehyde; α-Methyltolualdehyde; 2-Phenylpropanal; α-Phenylpropionaldehyde; (R)-2-Phenylpropionaldehyde; (S)-2-Phenylpropionaldehyde; Hydratropic aldehyde (commercial name)

IFRA_STD_075.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

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzeneacetaldehyde, .alpha.-methyl-: ACTIVE
Restriction Limits in the Finished Product (%) · 6건

0.029 [Products applied to the lips]

0.0087 [Products applied to the axillae]

0.096 [Products applied to the face/body using fingertips]

0.16 [Products related to fine fragrances]

0.041 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.041 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

응용 분야 · 3건

출처Reported found in microbially fermented tea and some varieties of mushrooms.

관련 반응

47건
반응 기록 만들기
HRID 28814 반응식
HRID 28814반응물로uspto-grants-2008_09
HRID 106187 반응식
HRID 106187반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 139099 반응식
HRID 139099반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 223925 반응식
HRID 223925반응물로Imidazopyridines dataset
HRID 246985 반응식
HRID 246985반응물로uspto-grants-1987_11
HRID 275820 반응식
HRID 275820반응물로uspto-grants-2002_03
HRID 286578 반응식
HRID 286578반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 302101 반응식
HRID 302101반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
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화합물 노트

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더보기
새 노트새 반응견적 요청하기
녹는점
60 °C · 60°C
끓는 점
92 · 92-94 °C/12 mmHg (lit.)
밀도
1.002 g/mL · 1.002 g/mL at 25 °C (lit.)
증기압
40 Pa · 40Pa at 20℃
FEMA
2886 · 2886 | 2-PHENYLPROPIONALDEHYDE
굴절률
20 · n20/D 1.517(lit.)
인화점
169 °F · 169 °F
저장 조건
2 · 2-8°C
용해도
대부분의 고정 오일인 프로필렌 글리콜에 용해됩니다. 글리세린에 불용성.
물리적 상태
액체
색상
무색의
냄새
10 % · 디프로필렌 글리콜 중 10.00%. 신선하고 날카로운 녹색 히아신스 잎 라일락
냄새 유형
녹색
생물학적 소스
synthetic
수용성
10 μg/L · 10μg/L
JECFA Number
1467 · 1467
BRN
4291321 · 4291321
주요 응용
청소용품화장품음식 및 음료개인 위생 관리
화장품 원료 기능
향수
InChI
1S/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey
IQVAERDLDAZARL-UHFFFAOYSA-N
SMILES
[H]C(=O)C(C)c1ccccc1
LogP
1.96 · 1.96
EPA
Benzeneacetaldehyde, .alpha.-methyl- (93-53-8)
화학적 성질 · 1건

2-PHENYLPROPIONALDEHYDE identified in dried mushroom, is a colorless liquid with a green hyacinth odor. Hydratropaldehyde can be hydrogenated to hydratropic alcohol, which is also used to a limited extent by reaction of p-ethylbenzyl chloride and isobutyric aldehyde in the presence of catalysts. The product is used in perfumes for, for example, household products.

safety_code
26-36/37/39
기존화학 물질
KE-28420
F 고인화성물질
9-23
스토리지 클래스
10 - Combustible liquids

용도2-Phenylpropionaldehyde is a precursor in the synthesis of N,N,β-Trimethyl-phenethylamine Hydrochloride (T796625).

일반 설명2-Phenylpropionaldehyde is used in perfumes for its green hyacinth odor.

제조 방법 · 2건

By alkaline condensation of acetophenone and ethyl chloroacetate; also by distillation of methylphenyl ethylene glycol in 91% yields (under atmospheric pressure).

생산 방법The most important synthetic route to 2-phenylpropionaldehyde is the rhodiumcatalyzed hydroformylation of styrene. The catalyst [HCo(CO)4] is unsuitable in this process because it favors the hydrogenation of styrene. The use of chiral rhodium complexes leads to the formation of optically active aldehydes when prochiral olefins, such as styrene, are used. Asymmetric hydroformylation, however, has so far found only small industrial application because of insufficient purity of the enantiomers. Other synthetic methods are the gas-phase oxidation of a-methylstyrene on Cu, Bi–Mo– P–SiO2, or Pd salt catalysts, the rearrangement of epoxidized a-methylstyrene, and the dehydrogenation of 2-phenyl-1-propanol on Ag catalysts at reaction temperatures of ca. 600 ℃.

상·하류 제품 정보

상류 원료

1-Phenyl-1,2-ethanediol아세토페논모노클로로초산에틸

하류 제품

beta-Methylphenethyl alcohol(S)-(+)-2-Phenylpropionic acid