기본 정보
- 표준 SMILES
O=CCCc1ccccc1- InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N- 분자식
- C9H10O
- 평균 분자량
- 134.17 g/mol
- 단동위원소 질량
- 134.07316494
이름 및 식별자
- 우선 이름
- Benzenepropanal
- IUPAC
- 3-phenylpropanal
- 현지명
- 히드로신남알데히드
- 영어명
- Phenylpropyl aldehyde
- 분자식
- C9H10O
- 분자량
- 134.18
이름 및 동의어
3-Phenylpropanal104-53-0Benzenepropanal3-PhenylpropionaldehydeHydrocinnamic aldehyde3-Phenyl-1-propanalPhenylpropyl aldehyde3-PhenylpropylaldehydeHydrocinnamylaldehyde3-Phenylpropyl aldehydebeta-PhenylpropionaldehydePropionaidehyde, 3-phenyl-
이름 더 보기
히드로신남알데하이드히드로신남알데히드HYDROCINNAMALDEHYDEDihydrocinnamaldehydeFEMA 2887HYDROZIMTALDEHYDNSC 9271Hydrocinnamide
FEMA No. 2887DTXSID0047610LP1E86N30TNSC-9271DTXCID8027610CHEBI:39940RefChem:504976203-211-8
데이터베이스 식별자
- CAS
104-53-0、1335-10-0- PubChem CID
- 7707
- DTXSID
DTXSID0047610- ChEMBL
CHEMBL440161- ChEBI
CHEBI:39940- UNII
- LP1E86N30T
- EC Number
- 203-211-8、215-620-9
- Nikkaji
- J36.950K
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 92
실험 및 물리화학적 성질
Density1.008-1.018
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point
97.00 to 98.00 °C. @ 12.00 mm Hg
222 °C
Melting Point47 °C
Refractive Index1.518-1.528
Physical Description
Colorless or light yellow liquid; [Acros Organics MSDS]
Solid
Colourless to slightly yellow liquid, strong pungent floral odour of hyacinth
Kovats Retention Index
1123；1128；1132；1123；1132；1133；1122；1139；1146；1109；1132；1128
1162；1162；1146；1163；1180；1178；1178；1160；1160
1793；1745；1745；1783；1761；1809；1723；1783；1762.1
Collision Cross Section120.37 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- -42 °C · -42 °C
- 끓는 점
- 97 · 97-98 °C/12 mmHg (lit.)
- 밀도
- 1.019 g/mL · 1.019 g/mL at 25 °C (lit.)
- 증기압
- 15 hPa · 15 hPa (98 °C)
- FEMA
- 2887 · 2887 | 3-PHENYLPROPIONALDEHYDE
- 굴절률
- 20 · n20/D 1.523(lit.)
- 인화점
- 203 °F · 203 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.74 mg/L · 0.74mg/L
- 물리적 상태
- 액체
- 색상
- 무색투명~연황색
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 신선한 피질 녹색 잎 단풍 발삼 Storax
- 냄새 유형
- 녹색
- 생물학적 소스
- synthetic
- 수용성
- 클로로포름, 디클로로메탄, 에틸 아세테이트, 알코올 및 에테르와 혼합 가능. 물과 섞이지 않습니다.
- JECFA Number
- 645 · 645
- BRN
- 1071910 · 1071910
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
- InChIKey
- YGCZTXZTJXYWCO-UHFFFAOYSA-N
- SMILES
- [H]C(=O)CCc1ccccc1
- LogP
- 2.04 · 2.04
- NIST
- 3 · 3-Phenylpropanal(104-53-0)
- EPA
- Benzenepropanal (104-53-0)
화학적 성질
Phenylpropyl aldehyde occurs in Sri Lanka cinnamon bark oil, among others. The aldehyde is a colorless liquid with a strong, floral, slightly balsamic, heavy hyacinth-like odor. It tends to undergo self-condensation. Dihydrocinnamaldehyde can be obtained with scarcely any byproducts by selective hydrogenation of cinnamaldehyde. It is used in perfumery for hyacinth and lilac compositions.
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1717 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: Benzenepropanal
Chemical: Propanal, phenyl-
Regulation (EC) No 1831/2003 (amended)
3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - Propanal, phenyl-: Environment tier I assessment
IMAP assessments - Benzenepropanal: Environment tier I assessment
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)
규제 정보
Regulatory Information
Chemical: Benzenepropanal
Chemical: Propanal, phenyl-
Regulation (EC) No 1831/2003 (amended)
3-Phenylpropionaldehyde: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MW4890000
- 독성
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- HS 번호
- 29122900
- risk_code
- 36/38-36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- 기존화학 물질
- KE-02587
- F 고인화성물질
- 10-23
- 자연 발화 온도
- 245 °C DIN 51794
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm；Extracellular
용도 및 제조
UsesUsed as a flavoring agent; [FDA]
Household ProductsInformation on 1 consumer products that contain Hydrocinnamaldehyde in the following categories is provided:；• Auto Products
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
Benzenepropanal: ACTIVE
Propanal, phenyl-: INACTIVE
응용 분야
출처Reported found in the essential oil of Ceylon cinnamon and in strawberry. Also reported found in tomato, cinnamon, cassia leaf, Gruyere de Comte cheese, beer, cooked trassi, origanum (Spanish) and strawberry.
용도3-Phenylpropanal (cas# 104-53-0) is a compound useful in organic synthesis.
일반 설명Hydrocinnamaldehyde is C=C double bond hydrogenated cinnamaldehyde. It has been synthesized by the selective hydrogenation of C=C double bond of cinnamaldehyde by various methods. Hydrocinnamaldehyde and nitromethane undergoes Henry reaction to form nitroaldols. The C1 and C3 position labelled with 13C of hydrocinnamaldehyde was subjected to mass spectrometry and the fragmentation pattern was elucidated.
제조 방법
생산 방법Henylpropyl aldehyde is most commonly prepared by the partial hydrogenation of cinnamaldehyde. The 3-phenylpropanal that is formed during the hydroformylation of styrene can be separated from the isomeric 2-phenylpropanal as the bisulfite adduct. The Rosenmund reduction of dihydrocinnamoyl chloride in the presence of Pd/BaSO4 gives good yields of the aldehyde. The reaction of 2-propen-1-ol and phenylmercury chloride with CuCl2 and LiPdCl4 catalysts in methanol, and the reaction of phenyl bromide and allyl alcohol in the presence of PdCl2 and NaHCO3 in nonpolar solvents also lead to the formation of 3-phenylpropanal.
From phenyl propionitrile; also from cinnamic aldehyde diethylacetal.
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상류 원료
하류 제품
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