Isocyclocitral
기본 정보
- CAS
1335-66-6- 표준 SMILES
CC1=CC(C)C(C)C(C=O)C1.CC1=CC(C)C(C=O)C(C)C1- InChIKey
AEXLFXYEFLKADK-UHFFFAOYSA-N- 분자식
- C20H32O2
- 평균 분자량
- 304.5 g/mol
- 단동위원소 질량
- 304.24023026
개요
Isocyclocitral is an organooxygen compound.
이름 및 식별자
- 우선 이름
- Isocyclocitral
- IUPAC
- 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde
- 영어명
- Isocyclocitral
- 분자식
- C20H32O2
- 분자량
- 304.47
이름 및 동의어
1335-66-6DTXSID8044541RefChem:149237215-638-72,4,6-trimethylcyclohex-3-ene-1-carbaldehydeIsocyclocitralIsocyclocitral(mixture of isomers)2,4,6-Trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehydeEINECS 215-638-71-Formyl-3,5,6-trimethyl-3-cyclohexene and 1-formyl-2,4,6-trimethyl-3-cyclohexeneiso-CYCLOCITRALxene
이름 더 보기
Iso Cyclocitraxene-1-carboxaldehydeISOCYCLOCITRAL USP/EP/BP3,5,6-triMethylcyclohex-3-enecarbaldehyde4,5,6-Trimethyl-3-cyclohexene-1-carbaldehyde3-CYCLOHEXENE-1-CARBOXALDEHYDE, 2,4,6-TRIMETHYL
SCHEMBL314360CHEBI:171934
데이터베이스 식별자
- CAS
1335-66-6- PubChem CID
- 16204527
- ChEBI
CHEBI:171934- EC Number
- 215-638-7
물성
구조 계산 물성
- 극성 표면적
- 34.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 363
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (Isocyclocitral) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Physical DescriptionLiquid
물리화학적 성질
- 냄새
- 100 %에서 · 100.00%에서. 녹색 알데히드 흙 같은 우디 허브 잎
- 냄새 유형
- 녹색
- 화장품 원료 기능
- 향수
- InChI
- InChI=1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3
- InChIKey
- AEXLFXYEFLKADK-UHFFFAOYSA-N
- SMILES
- C1(C=O)C(C)C=C(C)CC1C.C1(C=O)CC(=CC(C)C1C)C
- LogP
- 2.87 · 2.870
- EPA
- Isocyclocitral (1335-66-6)
화학적 성질
iso-CYCLOCITRAL is a colorless liquid. Insoluble in water, soluble in alcohol and oils. Sp.Gr. 0.93. Powerful, and diffusive, foliage-green, "dark"-weedy and dry odor, sometimes described as "Flower-shop odor". The earthy and wet-green notes are quite natural in high dilution and resemble the odor of stems from plants and flowers fresh from the soil.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H317: 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)
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1713) of reports.
Warning
H315 (78.3%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Chemical: Isocyclocitral
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Isocyclocitral is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isocyclocitral 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)
Isocyclocitral: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Skin Irrit. 2 (78.3%)
Skin Sens. 1B
안전 데이터
- tsca
- TSCA listed
- 독성
- The acute oral LD50 value in rats was reported to be 4.5 ml/kg (4.16-4.86 ml/kg) (Levenstein, 1973a). The acute dermal LD50 value was reported to be > 5 ml/kg in the rabbit(Levenstein, 1973b).
- 기존화학 물질
- KE-21498
화학 및 산업
용도 및 제조
U.S. Production2023: 850 lb
Consumer UsesFragrance
Household ProductsInformation on 32 consumer products that contain Isocyclocitral in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing InformationIsocyclocitral: ACTIVE
응용 분야
개요Reported in several of the NAS food additive surveys, but no technical effect (food functionality) given.
출처Has apparently not been reported to occur in nature
제조 방법
By a Diels-Alder-type condensation of 2-methyl-l,3-pentadiene with crotonaldehyde(Bedoukian, 1967).By a DieIs-Alder type condensation of 2-Methyl-2,4-pentadiene and Crotonaldehyde. The reaction product is a mixture of isomers commercially called iso-Cyclocitral (after rectification).
관련 반응
2건
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