기본 정보
- CAS
489-84-9- 표준 SMILES
Cc1ccc(C(C)C)cc2c(C)ccc1-2- InChIKey
FWKQNCXZGNBPFD-UHFFFAOYSA-N- 분자식
- C15H18
- 평균 분자량
- 198.3 g/mol
- 단동위원소 질량
- 198.14085057
개요
Guaiazulene is a sesquiterpene. It derives from a hydride of a guaiane.
이름 및 식별자
- 우선 이름
- Guaiazulene
- IUPAC
- 1,4-dimethyl-7-propan-2-ylazulene
- 현지명
- 구아이아줄렌
- 영어명
- Guaiazulene
- 분자식
- C15H18
- 분자량
- 198.3
이름 및 동의어
guaiazulene489-84-91,4-Dimethyl-7-isopropylazulene7-Isopropyl-1,4-dimethylazuleneVetivazulenAzulonS-GuaiazuleneKessazulenPurazulenSilazulonUroazulenAzunol
이름 더 보기
구아이아줄렌AzulolGuaiazulenumGuiazuleneAZ-8uaiazuLCuteazul
guaiazulenGuajazuleneVaumigan1,4-dimethyl-7-propan-2-ylazulene1,4-Dimethyl-7-(1-methylethyl)azuleneAzulene, 1,4-dimethyl-7-(1-methylethyl)-3,8-Dimethyl-5-(2-propyl)azulene1,4-dimethyl-7-(propan-2-yl)azulene
데이터베이스 식별자
- CAS
489-84-9- PubChem CID
- 3515
- DTXSID
DTXSID7045996- ChEMBL
CHEMBL1408759- ChEBI
CHEBI:5550- UNII
- 2OZ1K9JKQC
- EC Number
- 207-701-2
- Nikkaji
- J11.635A
물성
구조 계산 물성
- XLogP
- 4.8
- 극성 표면적
- 0 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 0
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 206
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103]
CosmeticsAntimicrobial
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (7-Isopropyl-1,4-dimethylazulene) -> IFRA transparency List
Food AdditivesCosmetics -> FDA Regulatory Status of Color Additives
Solubility0.000664 mg/mL at 25 °C
Boiling Point152.00 to 154.00 °C. @ 7.00 mm Hg
Melting Point31.5 °C
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 27 · 27-29 °C (lit.)
- 끓는 점
- 153 °C/7 · 153 °C/7 mmHg (lit.)
- 밀도
- 0.976 g/mL · 0.976 g/mL at 25 °C (lit.)
- 굴절률
- 1.3166 · 1.3166 (estimate)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 저융점 결정성 고체
- 색상
- 진한 파란색
- 수용성
- 0.1115 mg/L · 알코올, 물에 용해됨, 0.1115mg/L @ 25°C(est).
- Merck
- 14 · 14,4554
- BRN
- 1365001 · 1365001
- 화장품 원료 기능
- 항균향수
- InChI
- 1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
- InChIKey
- FWKQNCXZGNBPFD-UHFFFAOYSA-N
- SMILES
- CC(C)c1ccc(C)c2ccc(C)c2c1
- LogP
- 5.59 · 5.590 (est)
- NIST
- 1 · Azulene, 1,4-dimethyl-7-(1-methylethyl)-(489-84-9)
- EPA
- 1 · Azulene, 1,4-dimethyl-7-(1-methylethyl)- (489-84-9)
화학적 성질
DARK BLUE LOW MELTING CRYSTALLINE SOLID
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 235 reports by companies from 3 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Azulene, 1,4-dimethyl-7-(1-methylethyl)-
Guaiazulene: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CO4790000
- HS 번호
- 2902190000
- risk_code
- 22-20/21/22
- hazard_code
- Xn
- safety_code
- 36/37/39-26-22-36
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
S - Sensory organs
QS - Sensory organs
Cellular LocationsExtracellular
용도 및 제조
Household ProductsInformation on 2 consumer products that contain Guaiazulene in the following categories is provided:
Use Classification
Fragrance Ingredients
Cosmetics -> Antimicrobial
General Manufacturing InformationAzulene, 1,4-dimethyl-7-(1-methylethyl)-: ACTIVE
응용 분야
용도Guaiazulene can be used as a starting material for the synthesis of:Azulene-based dye molecules such as 3-(7-isopropyl-1,4-dimethylazulen-3-yl)-2-cyanoacrylic acid and 5-(7-isopropyl-1,4-dimethylazulen-3-yl)-2-cyanopenta-2,4-dienoic acid.Stilbazulenyl nitrone, a second-generation azulenyl nitrone which can be used as a chain-breaking antioxidant.Bis-azulenyl based near-infrared fluorescence quencher.
일반 설명This substance is a primary reference substance with assigned absolute purity (considering chromatographic purity, water, residual solvents, inorganic impurities). The exact value can be found on the certificate. Produced by PhytoLab GmbH & Co. KG
상·하류 제품 정보
상류 원료
하류 제품
공급사100 곳
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