5-Methyl-2-phenylhex-2-enal

HCID 576026
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기본 정보

CAS
21834-92-4
표준 SMILES
CC(C)CC=C(C=O)c1ccccc1
InChIKey
YURDCJXYOLERLO-UHFFFAOYSA-N
분자식
C13H16O
평균 분자량
188.26 g/mol
단동위원소 질량
188.12011513

이름 및 식별자

우선 이름
5-Methyl-2-phenylhex-2-enal
IUPAC
5-methyl-2-phenylhex-2-enal
영어명
Cocal
분자식
C13H16O
분자량
188.27

이름 및 동의어

5-Methyl-2-phenylhex-2-enalRefChem:5370445-methyl-2-phenyl-hex-2-enalSCHEMBL891499CHEMBL3188243YURDCJXYOLERLO-UHFFFAOYSA-NAKOS025243420CID 576026M1997NS00012976NS000843735-METHYL-2-PHENYL-2-HEXENAL
이름 더 보기
2-PHENYL-5-METHYL-2-HEXENALkekaquanFEMA 3199Cocal Aldehyde(E)-5-Methyl-2-phenylhex-2-enal(Z)-5-methyl-2-phenylhex-2-enalBenzeneacetaldehyde, α-(3-methylbutylidene)-Cocal

데이터베이스 식별자

CAS
21834-92-4
PubChem CID
576026
DTXSID
DTXSID9047419
ChEMBL
CHEMBL3188243
EC Number
244-602-3

물성

구조 계산 물성

XLogP
3.4
극성 표면적
17.1 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
4
무거운 원자 수
14

실험 및 물리화학적 성질

Density0.970-0.976
Solubility · 2건

Soluble in oils; Insoluble in water

Soluble (in ethanol)

Boiling Point96-100 °C (0.7 mm Hg)
Refractive Index1.531-1.536
Physical DescriptionColourless to slightly yellow liquid; Cocoa-like aroma

물리화학적 성질

끓는 점
97 · 97-99°C 0,7mm
밀도
0.973 g/mL · 0.973 g/mL at 25 °C(lit.)
증기 밀도
1 · >1 (vs air)
굴절률
20 · n20/D 1.534(lit.)
FEMA
3199 · 3199 | 5-METHYL-2-PHENYL-2-HEXENAL
인화점
230 °F · >230 °F

화학적 성질

5-Methyl-2-phenyl-2-hexenal has a cocoa aroma. It is used in chocolate and cocoa-type flavors

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H317 (97%): 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)

Aggregated GHS information provided per 1491 reports by companies from 6 notifications to the ECHA C&L Inventory.；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Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazard Classes and CategoriesSkin Sens. 1 (97%)

규제 정보

Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

안전 데이터

wgk
3
tsca
TSCA listed
HS 번호
29122990
risk_code
36/38
hazard_code
Xi
safety_code
26-36/37/39

화학 및 산업

용도 및 제조

Use ClassificationFlavoring Agents -> JECFA Flavorings Index
응용 분야 · 3건

개요5-Methyl-2-phenyl-2-hexenal has a cocoa aroma. It is often used in chocolate and cocoα-type flavors. May be prepared from phenyl acetaldehyde and isopropyl acetaldehyde by aldolic condensation.

출처Reported found in the neutral volatile fraction of roasted peanuts, in peppermint oil, pork liver, cocoa, tea, roasted filberts, sesame seed, malt, wort and cocoa liquor

용도5-Methyl-2-phenyl-2-hexenal is a major volatile compound found in fermented flour paste.

제조 방법

From phenyl acetaldehyde and isopropyl acetaldehyde by aldolic condensation

상·하류 제품 정보

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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