3-페닐프로필신나메이트
2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester
기본 정보
- CAS
122-68-9- 표준 SMILES
O=C(C=Cc1ccccc1)OCCCc1ccccc1- InChIKey
LYRAHIUDQRJGGZ-UHFFFAOYSA-N- 분자식
- C18H18O2
- 평균 분자량
- 266.3 g/mol
- 단동위원소 질량
- 266.13067981
개요
See also: 3-Phenylpropyl cinnamate (annotation moved to).
이름 및 식별자
- 우선 이름
- 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester
- IUPAC
- 3-phenylpropyl 3-phenylprop-2-enoate
- 현지명
- 3-페닐프로필신나메이트
- 영어명
- 3-Phenylpropyl cinnamate
- 분자식
- C18H18O2
- 분자량
- 266.33
이름 및 동의어
Hydrocinnamyl cinnamate3-phenylpropyl 3-phenylprop-2-enoate122-68-92-PROPENOIC ACID, 3-PHENYL-, 3-PHENYLPROPYL ESTERPhenylpropyl cinnamateHydrocinnamyl 3-phenylpropenoate3-Phenylpropyl beta-phenylacrylate3-Phenyl-2-propenoic acid 3-phenylpropyl esterEINECS 204-565-6ZimtsaurephenylpropylesterSCHEMBL1532424CHEMBL3186579
이름 더 보기
3-페닐프로필신나메이트FEMA 28943-Phenylpropylcinnamatphenylpropylcinnamate3-PhenylproylcinnamateB-PHENYLPROPYL CINNAMATE3-Phenylpropyl cinnamate3-phenylpropyl 3-phenylacrylatecinnamicacid,3-phenylpropylester3-Phenylacrylic acid 3-phenylpropyl ester
DB-041680G84028
데이터베이스 식별자
- CAS
122-68-9- PubChem CID
- 61051
- DTXSID
DTXSID9047411- ChEMBL
CHEMBL3186579
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 20
- 형식 전하
- 0
- 복잡도
- 297
실험 및 물리화학적 성질
Density1.074-1.080
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point190 °C (0.2 mm Hg)
Refractive Index1.583-1.588
Physical DescriptionColourless to slightly yellow liquid, rosy balsamic delicately fruity odour
물리화학적 성질
- 끓는 점
- 420 ℃ · 420℃
- 밀도
- 1.091 · 1.091
- 굴절률
- 1.52 · 1.5200 (estimate)
- FEMA
- 2894 · 2894 | 3-PHENYLPROPYL CINNAMATE
- 인화점
- 261 ℃ · 261℃
- 용해도
- Insoluble in water, soluble in alcohol and oils.
- 물리적 상태
- Colorless, slightly viscous liquid.
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 발삼 매콤한 살구
- 냄새 유형
- 발사믹
- JECFA Number
- 672 · 672
- 화장품 원료 기능
- 향수
- InChI
- InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2
- InChIKey
- LYRAHIUDQRJGGZ-UHFFFAOYSA-N
- SMILES
- C(OCCCC1=CC=CC=C1)(=O)C=CC1=CC=CC=C1
- LogP
- 4.64 · 4.64
- EPA
- 2 · 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester (122-68-9)
화학적 성질
3-Phenylpropyl cinnamate has a sweet, heavy, floral-fruity odor with a balsamic note. It has a sweet flavor suggestive of cocoa.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information
Chemical: 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester
2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester: Environment tier I assessment
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Keating, 1972).
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use Classification
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 Information2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester: ACTIVE
응용 분야
출처Reported found in Oriental storax; American storax; Peru balsam from Honduras and Sumatra benzoin.
용도3-Phenylpropyl cinnamate is occasionally used in perfume compositions, mainly as a fixativelblender in Mimosa, Rose, Oriental bases, floral and balsamic types, etc. It blends excellently with the Ionones and Methylionones, Labdanum, Castoreum, Styrax, etc., for heavy and lasting fragrances. It is also used to some extentin flavor compositions, e. g. in imitation Apricot, Butter, Caramel, Chocolate, Cocoa, Coconut, in Grape types, fruit and spice blends, etc. The concentration used is equivalent to about 1 to 5 ppm in the finished product.
제조 방법
From phenylpropyl alcohol and methylcinnamate.
관련 반응
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