쿠민알데히드
Cuminaldehyde
기본 정보
- CAS
122-03-2- 표준 SMILES
CC(C)c1ccc(C=O)cc1- InChIKey
WTWBUQJHJGUZCY-UHFFFAOYSA-N- 분자식
- C10H12O
- 평균 분자량
- 148.2 g/mol
- 단동위원소 질량
- 148.088815
개요
Cuminaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by an isopropyl group at position 4. It is a component of essential oils from Cumin and exhibits insecticidal activities. It has a role as an insecticide, a volatile oil component and a plant metabolite. It derives from a hydride of a cumene.
이름 및 식별자
- 우선 이름
- Cuminaldehyde
- IUPAC
- 4-propan-2-ylbenzaldehyde
- 현지명
- 쿠민알데히드
- 영어명
- Cuminaldehyde
- 분자식
- C10H12O
- 분자량
- 148.2
이름 및 동의어
4-isopropylbenzaldehydecuminaldehyde122-03-2cuminic aldehydecumaldehydecuminalp-cumic aldehydeCumic aldehydeCuminyl aldehydeBenzaldehyde, 4-(1-methylethyl)-P-ISOPROPYLBENZALDEHYDEp-Isopropylbenzenecarboxaldehyde
이름 더 보기
쿠민알데히드4-아이소프로필벤즈알데하이드OIL4-(1-methylethyl)-BenzaldehydeFEMA 2341ISOPROPYLBENZALDEHYDE
4-(1-Methylethyl)benzaldehydeP-isopropyl benzaldehyde4-(Propan-2-Yl)Benzaldehyde4-propan-2-ylbenzaldehydeFEMA No. 2341DTXSID9021974O0893NC35FNSC-4886
데이터베이스 식별자
- CAS
122-03-2- PubChem CID
- 326
- DTXSID
DTXSID9021974- ChEMBL
CHEMBL161577- ChEBI
CHEBI:28671- UNII
- O0893NC35F
- EC Number
- 204-516-9
- Nikkaji
- J5.347C
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 121
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Benzaldehydes
SpringerMaterials PropertiesCoriolis coupling
Fragrances
Fragrance substance (Cuminaldehyde) -> IFRA amendment 49
Fragrance Ingredient (Cuminic aldehyde) -> IFRA transparency List
LogP3.170
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.973-0.981
Flavoring AgentsEU Flavoring substances
Solubility
282 mg/L @ 20 °C (exp)
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
235.5 °C
235-236 °C
Refractive Index1.527-1.534
Physical Description
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 < 0.1% (1 of 1792) of reports.
Warning
H302 (99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1792 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: Benzaldehyde, 4-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzaldehyde, 4-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 4-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 4-isopropylbenzaldehyde (EC: 204-516-9)
4-Isopropylbenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes somnolence, ulceration or bleeding from the stomach, and other liver changes in oral lethal-dose studies of rats; [RTECS] Fragrance ingredient with positive human patch test results (3 of 179 patients), but insufficient data to classify as established contact allergen in humans; [EC: SCCS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; Harmful by ingestion; [Alfa Aesar MSDS] Search for (122-03-2[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]
Hazard Classes and Categories
Acute Tox. 4 (99.9%)
Acute toxicity (Oral) - Category 4
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
UsesOccurs naturally in eucalyptus, myrrh, cumin, and other oils; Used in perfumes; [Merck Index] Used as a flavoring agent; [FDA] Used to make large scale and fine chemicals; [ECHA REACH Registrations]
U.S. Production2020: 8,816 lb
IFRA Fragrance Standards
Cuminaldehyde
Benzaldehyde, 4-(1-methylethyl)-; Cumaldehyde; Cuminal; Cuminic aldehyde; 4-Isopropylbenzaldehyde; p-Isopropylbenzaldehyde; 4-Isopropylbenzenecarboxaldehyde
IFRA_STD_024.pdf
49
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 InformationBenzaldehyde, 4-(1-methylethyl)-: ACTIVE
Restriction Limits in the Finished Product (%)
0.085 [Products applied to the lips]
0.025 [Products applied to the axillae]
0.51 [Products applied to the face/body using fingertips]
0.47 [Products related to fine fragrances]
0.12 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.12 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
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81건
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