기본 정보
- CAS
93-29-8- 표준 SMILES
CC=Cc1ccc(OC(C)=O)c(OC)c1- InChIKey
IUSBVFZKQJGVEP-UHFFFAOYSA-N- 분자식
- C12H14O3
- 평균 분자량
- 206.24 g/mol
- 단동위원소 질량
- 206.0942943
개요
Isoeugenyl acetate has been reported in Valeriana officinalis and Foeniculum vulgare with data available.
이름 및 식별자
- 우선 이름
- Isoeugenol, acetate
- IUPAC
- (2-methoxy-4-prop-1-enylphenyl) acetate
- 현지명
- 초산이소오이게놀
- 영어명
- 1-Acetoxy-2-methoxy-4-(1-propenyl)benzene
- 분자식
- C12H14O3
- 분자량
- 206.24
이름 및 동의어
RefChem:108754493-29-8Isoeugenol, acetatePhenol, 2-methoxy-4-(1-propenyl)-, acetate1-Acetoxy-2-methoxy-4-(1-propenyl)benzeneAcetoisoeugenol(2-methoxy-4-prop-1-enylphenyl) acetateIsoeugenol-acetatEugenol Impurity 20(2-methoxy-4-prop-1-enyl-phenyl) acetateSCHEMBL313563orb1221651
이름 더 보기
아세틸이소오이게놀초산이소오이게놀ISOEUGENYL ACETATEFEMA 2470ACETYL ISOEUGENOLNsc46121AcetisoeugenolISOEUGENYLACETATACETO-ISO-EUGENOLsoeugenyl acetatelsoeugenyl acetateIsosafrole acetate
SCHEMBL2093186DTXSID0052625SCHEMBL29529599HMS3330F19AKOS024319069DB-002371NS00078897Isoeugenol acetate 1000 microg/mL in Acetonitrile
데이터베이스 식별자
- CAS
93-29-8- PubChem CID
- 7137
- DTXSID
물성
구조 계산 물성
- XLogP
- 2.4
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 235
실험 및 물리화학적 성질
CosmeticsCosmetics ingredient -> Flavor; Fragrance; Other (Specify)
FragrancesFragrance Ingredient (Isoeugenyl acetate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water, soluble in oil
soluble (in ethanol)
Physical DescriptionWhite crystals; spicy, clove-like aroma
물리화학적 성질
- 녹는점
- 79 · 79-81 °C (lit.)
- 끓는 점
- 283 °C · 283 °C
- 밀도
- 1.1492 · 1.1492 (rough estimate)
- 굴절률
- 1.508 · 1.5080 (estimate)
- FEMA
- 2470 · 2470 | ISOEUGENYL ACETATE
- 인화점
- 153 °F · 153°F
- 저장 조건
- -20 °C · -20°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
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 96.2% (1584 of 1647) of all reports.
Not Classified
Aggregated GHS information provided per 1647 reports by companies from 4 notifications to the ECHA C&L Inventory.
Warning
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
P203, P261, P272, P280, P302+P352, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
유해성 정보
Regulatory Information
Chemical: Phenol, 2-methoxy-4-(1-propenyl)-, acetate
Hazard Traits - Fragrance Allergen
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Phenol, 2-methoxy-4-(1-propenyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isoeugenol esters: Human health tier II assessment
Hazard Classes and Categories
Not Classified
Carcinogenicity - category 2
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- SL7940000
- 독성
- LD50 orl-rat: 3450 mg/kg FCTXAV 13,681,75
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 기존화학 물질
- KE-23388
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
IFRA Fragrance Standards
Isoeugenyl acetate
Isoeugenyl acetate; 2-Methoxy-4-prop-1-en-1-ylphenyl acetate; 2-Methoxy-4-propenylphenyl acetate; 4-Acetoxy-3-methoxy-1-(1-propen-1-yl)benzene; Acetisoeugenol; Acetyl isoeugenol; Isoeugenol acetate; Phenol, 2-methoxy-4-(1-propenyl)-, acetate; 1-Acetoxy-2-methoxy-4-(1-propenyl)benzene; Acetic acid isoeugenyl ester
IFRA_STD_255.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
Household ProductsCosmetics product ingredient: 2-Methoxy-4-prop-1-enylphenyl acetate (Isoeugenyl Acetate)
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPhenol, 2-methoxy-4-(1-propen-1-yl)-, 1-acetate: ACTIVE
Restriction Limits in the Finished Product (%)
0.18 [Products applied to the lips]
0.053 [Products applied to the axillae]
0.061 [Products applied to the face/body using fingertips]
0.99 [Products related to fine fragrances]
0.25 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.061 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
개요Isoeugenyl acetate has a weak, rose-carnation, somewhat spicy odor and an initially burning, then sweet taste. Can be prepared from isoeugenol and acetic acid by esterification.
출처Has apparently not been reported to occur in nature
Isoeugenyl acetate is a useful building block extracted from the essential oils of Alpinia galanga and Zingiber officinale. Isoeugenyl acetate has antibacterial properties towards B. subtilis, E. coli and S. aureus. Useful in floral perfume compositions, as a sweetener in herbaceous fragrances, and as a fixative in carnation perfumes. May cause discoloration in white soaps. In flavors for berry, fruit and spice compositions. Concentrations from 0.4 to 17 ppm. in finished products. Up to 100 ppm in chewing gums.
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