기본 정보
- 표준 SMILES
CC(=O)/C=C/C1C(C)=CCC(C)C1(C)C- InChIKey
JZQOJFLIJNRDHK-CMDGGOBGSA-N- 분자식
- C14H22O
- 평균 분자량
- 206.32 g/mol
- 단동위원소 질량
- 206.16706532
이름 및 식별자
- 우선 이름
- alpha-Irone
- IUPAC
- (E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-one
이름 및 동의어
alpha-Irone79-69-6Methyl alpha-ionone6-Methyl-alpha-ionone4-(2,5,6,6-Tetramethylcyclohex-2-enyl)but-3-en-2-oneFEMA No. 25974-(2,5,6,6-Tetramethyl-2-cyclohexen-1-yl)-3-buten-2-oneDTXSID4047042CHEBI:10284DTXCID10196549(3E)-4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-oneO3M0L879K6
이름 더 보기
RefChem:915528201-219-66-MethyliononeIrone4-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)but-3-en-2-onealpha-Ironalpha-Ionone, methyl-6-Methyl ionone
데이터베이스 식별자
- CAS
1335-94-0、79-69-6- PubChem CID
- 5371002
- DTXSID
DTXSID4047042- ChEMBL
CHEMBL3183603- ChEBI
CHEBI:10284- EC Number
- 201-219-6
- Nikkaji
- J4.239K
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 307
실험 및 물리화학적 성질
Density0.932-0.939
Solubility
110 mg/L @ 20 °C (exp)
1 ml in 4 ml 70% alcohol (in ethanol)
Boiling Point
110.00 to 112.00 °C. @ 3.00 mm Hg
110 -112 °C (3.2 mm Hg)
Melting Point< 25 °C
Refractive Index1.497-1.503
Physical Description
Solid
colourless to pale yellow liquid
Kovats Retention Index1545.9
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 78.5% (1323 of 1686) of all reports.
H412 (17.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1686 reports by companies from 6 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 1323 of 1686 reports by companies.；There are 5 notifications provided by 363 of 1686 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Warning
유해성 정보
Regulatory Information
Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
Chemical: Irone
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19700
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
IMAP assessments - Ionones: Human health tier II assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
IMAP assessments - Ionones: Human health tier II assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Aquatic Chronic 3 (17.7%)
Skin irritation - category 2；Skin sensitisation - category 1
Skin irritation - category 2；Skin sensitisation - category 1
규제 정보
Regulatory Information
Chemical: 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-
Chemical: Irone
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 09-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19700
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: Does not have an individual approval but may be used under an appropriate group standard
화학 및 산업
약리 정보
Cellular LocationsExtracellular；Membrane
용도 및 제조
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
3-Buten-2-one, 4-(2,5,6,6-tetramethyl-2-cyclohexen-1-yl)-: ACTIVE
Irone: ACTIVE
관련 반응
6건
연결된 노트
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