기본 정보
- 표준 SMILES
c1ccc2cccc-2cc1- InChIKey
CUFNKYGDVFVPHO-UHFFFAOYSA-N- 분자식
- C10H8
- 평균 분자량
- 128.17 g/mol
- 단동위원소 질량
- 128.06260026
개요
Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a volatile oil component and a plant metabolite. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.
이름 및 식별자
- 우선 이름
- Azulene
- IUPAC
- azulene
- 현지명
- 아줄렌
- 영어명
- Azulene
- 분자식
- C10H8
- 분자량
- 128.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
275-51-4- PubChem CID
- 9231
- DTXSID
DTXSID2059770- ChEMBL
CHEMBL3272628- ChEBI
CHEBI:31249- UNII
- 82R6M9MGLP
- EC Number
- 205-993-6
- Nikkaji
- J39.308H
물성
구조 계산 물성
- XLogP
- 3.2
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 94.6
실험 및 물리화학적 성질
Cosmetics
Cosmetic ingredients (Azulene) -> CIR (Cosmetic Ingredient Review)
Soothing
물리화학적 성질
- 녹는점
- 98 · 98-100 °C(lit.)
- 끓는 점
- 242 °C · 242 °C(lit.)
- 밀도
- 1.053 · 1.0530
- 굴절률
- 1.5736 · 1.5736 (estimate)
- 인화점
- 241 · 241-243°C
- 저장 조건
- 2 °C · Store at +2°C to +8°C.
- 용해도
- 유기 용매에 용해됩니다.
- 물리적 상태
- 미세 결정성 분말
- 색상
- 진한 파란색
- Merck
- 14 · 14,926
- BRN
- 969517 · 969517
- Henry's Law Constant
- 1.5 · 1.5×10-1 mol/(m3Pa) at 25℃, Hiatt (2013)
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 달래는피부 컨디셔닝
- InChI
- 1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H
- InChIKey
- CUFNKYGDVFVPHO-UHFFFAOYSA-N
- SMILES
- c1ccc2cccc2cc1
- LogP
- 3.2 · 3.200
- EPA
- Azulene (275-51-4)
화학적 성질
Azulene is a blue crystalline compound with the chemical formula C10H8 and a melting point of 99°C. It contains afive-membered ring fused to a seven-membered ring and has aromatic properties. When heated it is converted into naphthalene.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 9.1% (4 of 44) of reports.
H411 (90.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Azulene
Azulene: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
독성 정보
Toxicity Summary
The CIR Expert Panel concludes that the available data are insufficient to support the safety of Azulene for use in cosmetic products.
Ingredients for which the data are insufficient and their use in cosmetics is not supported
The ability of PAH's to bind to blood proteins such as albumin allows them to be transported throughout the body. Many PAH's induce the expression of cytochrome P450 enzymes, especially CYP1A1, CYP1A2, and CYP1B1, by binding to the aryl hydrocarbon receptor or glycine N-methyltransferase protein. These enzymes metabolize PAH's into their toxic intermediates. The reactive metabolites of PAHs (epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations) covalently bind to DNA and other cellular macromolecules, initiating mutagenesis and carcinogenesis. (L10, L23, A27, A32)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CO4570000
- ridadr
- UN 3077 9/PG 3
- 독성
- LD50 orl-rat: >4 g/kg DRUGAY 6,13,82
- HS 번호
- 29029000
- risk_code
- 51/53
- hazard_code
- N
- safety_code
- 61
- 기존화학 물질
- KE-02002
- F 고인화성물질
- 8
- Hazard Classifications
- Aquatic Chronic 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Metabolism/Metabolites
PAH metabolism occurs in all tissues, usually by cytochrome P-450 and its associated enzymes. PAHs are metabolized into reactive intermediates, which include epoxide intermediates, dihydrodiols, phenols, quinones, and their various combinations. The phenols, quinones, and dihydrodiols can all be conjugated to glucuronides and sulfate esters; the quinones also form glutathione conjugates. (L10)
MeSH Pharmacological Classification
Anti-inflammatory agents that are non-steroidal in nature. In addition to anti-inflammatory actions, they have analgesic, antipyretic, and platelet-inhibitory actions. They act by blocking the synthesis of prostaglandins by inhibiting cyclooxygenase, which converts arachidonic acid to cyclic endoperoxides, precursors of prostaglandins. Inhibition of prostaglandin synthesis accounts for their analgesic, antipyretic, and platelet-inhibitory actions; other mechanisms may contribute to their anti-inflammatory effects.
용도 및 제조
Uses
CIR ingredient: Azulene
PAHs are released into the environment via the combustion of fossil fuels, coke oven emissions and vehicle exhausts, as well as naturally from forest fires and vocanic eruptions. PAHs from these sources may contaminate nearly water systems. They are also found in coal tar and charbroiled food. (L10)
응용 분야
용도azulene is renowned as an anti-inflammatory, calming, and soothing agent. excellent for sensitive skin, azulene is a german chamomile derivative with a characteristic deep blue color. Careful, it stains!
공급사50 곳
추가 설명
정의ChEBI: Azulene is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.
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