기본 정보
- CAS
122-67-8- 표준 SMILES
CC(C)COC(=O)/C=C/c1ccccc1- InChIKey
IQZUZPKOFSOVET-CMDGGOBGSA-N- 분자식
- C13H16O2
- 평균 분자량
- 204.26 g/mol
- 단동위원소 질량
- 204.11502975
개요
Isobutyl cinnamate is a cinnamate ester.
이름 및 식별자
- 우선 이름
- Isobutyl Cinnamate
- IUPAC
- 2-methylpropyl (E)-3-phenylprop-2-enoate
- 영어명
- Isobutyl cinnamate
- 분자식
- C13H16O2
- 분자량
- 204.26
이름 및 동의어
Isobutyl cinnamate122-67-8Labdanol2-Methylpropyl cinnamateCINNAMIC ACID, ISOBUTYL ESTERFEMA No. 2193Isobutyl 3-phenylpropenoate2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester4NCI0MR7KP2-methylpropyl (E)-3-phenylprop-2-enoateNSC-4041812-methylpropyl (2Z)-3-phenylprop-2-enoate
이름 더 보기
FEMA 2193Isobutyl ciamateIsobutylcinnamatsobutyl cinnamateIsobutyl cinammateISOBUTYL CINNAMATE, 98+%cinnamicacid,isobutylester
RefChem:791625204-564-0Isobutyl 3-phenylacrylateUNII-4NCI0MR7KP2-methylpropyl (2E)-3-phenylprop-2-enoateE-Isobutyl cinnamateAI3-02384MFCD00038289
데이터베이스 식별자
- CAS
122-67-8- PubChem CID
- 778574
- ChEMBL
CHEMBL2286136- ChEBI
CHEBI:192920- UNII
- 4NCI0MR7KP
- EC Number
- 204-564-0
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 213
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Isobutyl cinnamate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.001-1.005
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point287 °C
Refractive Index1.538-1.542
Physical DescriptionColourless liquid, sweet fruity balsamic odour
물리화학적 성질
- 끓는 점
- 287 °C · 287 °C (lit.)
- 밀도
- 1 g/mL · 1 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.54(lit.)
- FEMA
- 2193 · 2193 | ISOBUTYL CINNAMATE
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (263 of 263) of all reports.
Not Classified
Aggregated GHS information provided per 263 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Propenoic acid, 3-phenyl-, 2-methylpropyl 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-, 2-methylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- GD9550000
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg(Levenstein, 1975).
- 기존화학 물질
- KE-28429
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
IFRA Fragrance Standards
Isobutyl cinnamate
Isobutyl cinnamate; 2-Methylpropyl 3-phenylpropenoate; 2-Methylpropyl beta-phenylacrylate; 2-Methylpropyl β-phenylacrylate; 2-Methylpropyl cinnamate; 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester; Isobutyl 3-phenylacrylate; Isobutyl 3-phenylpropenoate; Isobutyl beta-phenylacrylate; Labdanol; 3-Phenylpropenoic acid isobutyl ester; 2-methylpropyl (E)-3-phenylprop-2-enoate
IFRA_STD_254.pdf
51
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
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester: ACTIVE
Restriction Limits in the Finished Product (%)
0.22 [Products applied to the lips]
0.066 [Products applied to the axillae]
1.3 [Products applied to the face/body using fingertips]
1.2 [Products related to fine fragrances]
0.32 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.32 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
개요Isobutyl cinnamate has a sweet, fruity, balsamic odor and a sweet taste reminiscent of currant. Prepared by heating cinnamyl chloride and isobutyl alcohol.
출처Reported found in kumquat peel oil.
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