Beta-Asarone

HCID 5281758CAS 5273-86-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
C/C=C\c1cc(OC)c(OC)cc1OC
InChIKey
RKFAZBXYICVSKP-WAYWQWQTSA-N
분자식
C12H16O3
평균 분자량
208.25 g/mol
단동위원소 질량
208.10994437

개요

Asarone is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is an alkenylbenzene, a phenylpropanoid and a member of methoxybenzenes.

이름 및 식별자

우선 이름
Beta-Asarone
IUPAC
1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
영어명
BETA-ASARONE
분자식
C12H16O3
분자량
208.25

이름 및 동의어

beta-Asarone5273-86-9(Z)-Asaronecis-Isoelemicincis-Asaronecis-IsoasaroneIGA3MH6IUW1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene(Z)-5-Propenyl-1,2,4-trimethoxybenzenecis-beta-Asarone2,4,5-Trimethoxypropen-1-ylbenzene(Z)-1,2,4-Trimethoxy-5-(1-propenyl)benzene
이름 더 보기
β-AsaroneB-ASARONEC10430ASARONE, B-β-Asarone-RMCis-β-asarone
Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-BENZENE, 1,2,4-TRIMETHOXY-5-PROPENYL-, (Z)-1,2,4-trimethoxy-5-propenylbenzene, z-CHEBI:10353DTXCID00911420DTXSID6010200571,2,4-trimethoxy-5-((Z)-prop-1-enyl)benzeneRefChem:29765

데이터베이스 식별자

CAS
5273-86-9
PubChem CID
5281758
DTXSID
DTXSID601020057
ChEMBL
CHEMBL477752
ChEBI
CHEBI:78308
UNII
IGA3MH6IUW
EC Number
226-096-6
Nikkaji
J236.255D

물성

구조 계산 물성

XLogP
3
극성 표면적
27.7 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
3
회전 가능 결합 수
4
무거운 원자 수
15

실험 및 물리화학적 성질

FragrancesFragrance substance (cis-and trans-Asarone) -> IFRA amendment 40

물리화학적 성질

끓는 점
296 ℃ · 296℃
밀도
1.073 g/mL · 1.073 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.558(lit.)
인화점
230 °F · >230 °F
저장 조건
-20 °C · -20°C
용해도
클로로포름(약간 용해됨), 메탄올(약간 용해됨)

화학적 성질

Crystals. Insoluble in water; soluble in alcohol.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 168 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk
3
rtecs
DC3000000
독성
cyt-hmn-lym 107 mg/L PLMEAA 53,251,87
HS 번호
29093090
risk_code
22
hazard_code
Xn

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 2건

Substances that increase the risk of NEOPLASMS in humans or animals. Both genotoxic chemicals, which affect DNA directly, and nongenotoxic chemicals, which induce neoplasms by other mechanism, are included.

Fibrinolysin or agents that convert plasminogen to FIBRINOLYSIN.

용도 및 제조

IFRA Fragrance Standards · 6건

cis-and trans-Asarone

494-40-6:; Benzene, 1,2,4-trimethoxy-5-(1-propen-1-yl)- (unspecified isomer); (E)-and (Z)-2,4,5-Trimethoxypropen-1-yl benzene); 2883-98-9:; α-Asarone; trans-Asarone; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (E)-; trans-Isoasarone; 5273-86-9:; ß-Asarone; cis-ß-Asarone; Benzene, 1,2,4-trimethoxy-5-(1-propenyl)-, (Z)-; cis-Isoasarone

IFRA_STD_110.pdf

40

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient_Restriction: This material should be used only in the limited quantity as stated in the Standard

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

응용 분야

용도Grain fumigant, insect chemisterilant.

일반 설명cis-2,4,5-Trimethoxy-1-propenylbenzene is an antibiotic and was isolated from the extract of Acorus gramineus using various chromatographic procedures.

상·하류 제품 정보

상류 원료

공급사50 곳

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]

추가 설명

정의ChEBI: The cis-isomer of asarone.

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