Safranal
기본 정보
- CAS
116-26-7- 표준 SMILES
CC1=C(C=O)C(C)(C)CC=C1- InChIKey
SGAWOGXMMPSZPB-UHFFFAOYSA-N- 분자식
- C10H14O
- 평균 분자량
- 150.22 g/mol
- 단동위원소 질량
- 150.10446507
개요
Safranal is a monoterpenoid formally derived from beta-cyclocitral by dehydrogenation. It is the major volatile component of saffron responsible for the characteristic aroma of saffron. It has a role as an antineoplastic agent, a radical scavenger, a neuroprotective agent, an anti-inflammatory agent, a nephroprotective agent and a plant metabolite. It is functionally related to a beta-cyclocitral.
이름 및 식별자
- 우선 이름
- Safranal
- IUPAC
- 2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde
- 영어명
- SAFRANAL
- 분자식
- C10H14O
- 분자량
- 150.22
이름 및 동의어
Safranal116-26-72,3-Dihydro-2,2,6-trimethylbenzaldehyde2,6,6-trimethylcyclohexa-1,3-diene-1-carbaldehyde1,3-CYCLOHEXADIENE-1-CARBOXALDEHYDE, 2,6,6-TRIMETHYL-2,6,6-trimethyl-1,3-cyclohexadiene-1-carboxaldehydeDehydro-beta-cyclocitral2,6,6-Trimethyl-1,3-cyclohexadienal(2,6,6-Trimethylcyclohexa-1,3-dienyl)methanalFEMA No. 3389DTXSID70493981,1,3-Trimethyl-2-formylcyclohexa-2,4-diene
이름 더 보기
FEMA 33892,3-Dihydro-2,2,6-trimethylbenzalhydeSAFRANAL 88+%Safranal (>80%)
2,6,6-Trimethylcyclohexa-1,3-dienyl methanalCHEBI:531694393FR07EADTXCID4029357RefChem:884355204-133-72,6,6-trimethylcyclohexa-1,3-dienecarbaldehydeMFCD00209531
데이터베이스 식별자
- CAS
116-26-7- PubChem CID
- 61041
- DTXSID
DTXSID7049398- ChEMBL
CHEMBL3183495- ChEBI
CHEBI:53169- UNII
- 4393FR07EA
- EC Number
- 204-133-7
- Nikkaji
- J5.278G
물성
구조 계산 물성
- XLogP
- 2.1
- 극성 표면적
- 17.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 231
실험 및 물리화학적 성질
Fragrances
Fragrance substance (2,6,6-Trimethylcyclohex-1,3-dienyl methanal) -> IFRA amendment 49
Fragrance Ingredient (2,6,6-Trimethylcyclohexa-1,3-dienyl methanal) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.968-0.980 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
70.00 °C. @ 1.00 mm Hg
70 °C (1 mm Hg);
Melting Point< 25 °C
Refractive Index1.525-1.533
Physical Description
Solid
Pale yellowish oily liquid; powerful, sweet green-floral and somewh/ tobacco-herbaceous odour.
물리화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (80.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1700 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17302
1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (80.4%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1A
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsExtracellular
용도 및 제조
IFRA Fragrance Standards
2,6,6-Trimethylcyclohex-1,3-dienyl methanal
2,6,6-Trimethylcyclohexa-1,3-diene-1-carbaldehyde; 2,6,6-Trimethyl-1,3-cyclohexadienal; 2,6,6-Trimethyl-1,3-cyclohexadien-1-carboxaldehyde; 1,1,3-Trimethyl-2-formylcyclohexa-2,4-diene; Dehydro-β-cyclocitral; Safranal (commercial name)
IFRA_STD_082.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 Information1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.0022 [Products applied to the lips]
0.00066 [Products applied to the axillae]
0.013 [Products applied to the face/body using fingertips]
0.012 [Products related to fine fragrances]
0.0032 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.0032 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
응용 분야
출처Occurring naturally as a glucoside (picrocrocin) in saffron. Also reported found in grapefruit juice, saffron, black tea, green tea, microbial fermented tea, Bourbon vanilla, lemon balm, grapefruit juice, maté and sweet grass oil.
관련 반응
14건
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