홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

아네톨

1-Methoxy-4-Prop-1-Enylbenzene

HCID 7703
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
104-46-1
표준 SMILES
CC=Cc1ccc(OC)cc1
InChIKey
RUVINXPYWBROJD-UHFFFAOYSA-N
분자식
C10H12O
평균 분자량
148.2 g/mol
단동위원소 질량
148.088815

개요

See also: Anethole (annotation moved to).

이름 및 식별자

우선 이름
1-Methoxy-4-Prop-1-Enylbenzene
IUPAC
1-methoxy-4-prop-1-enylbenzene
현지명
아네톨
영어명
cis-Anethol
분자식
C10H12O
분자량
148.2

이름 및 동의어

1-methoxy-4-prop-1-enylbenzeneRefChem:10557031-Methoxy-4-(prop-1-en-1-yl)benzenecis-Anetholp-(1-Propenyl)anisole4-(1-propenyl)anisoleMethoxy-4-propenylbenzene1-(p-Methoxyphenyl)propenetrans-p-MethoxypropenylbenzeneFEMA 2086Anetholum1-Methoxy-4-[1-propenyl]benzene #
이름 더 보기
아네토레아네톨아니스장뇌아네솔ANETHOLEAnetholSYNTHETIC ANETHOLEIsoestragoleNatural AnetholePARA METHOXY ALPHA PHENYL PROPENEp-anetholeAnethole NatANETHOLE 21/22
1-methoxy-4-prop-1-enyl-benzenetrans-1-Methoxy-4-(1-propenyl)benzene(Z)-anetholp-methoxypropenylbenzeneSpectrum_001629SpecPlus_000644Spectrum2_000538Spectrum3_001109

데이터베이스 식별자

CAS
104-46-1
PubChem CID
7703
DTXSID
DTXSID4020086
ChEMBL
CHEMBL3185908

물성

구조 계산 물성

XLogP
3.3
극성 표면적
9.2 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
2
무거운 원자 수
11
형식 전하
0
복잡도
121

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점
20 · 20-21 °C(lit.)
끓는 점
234 · 234-237 °C(lit.)
밀도
0.988 g/mL · 0.988 g/mL at 25 °C(lit.)
굴절률
20 · n20/D 1.561(lit.)
인화점
195 °F · 195 °F
저장 조건
2 · Sealed in dry,2-8°C
용해도
30 mg/ml; · DMSO: 30 mg/ml; PBS (pH 7.2): 10 mg/ml
물리적 상태
기름
색상
Colorless to off-white
냄새
100 %에서 · 100.00%에서. 달콤한 아니스 감초 약용
냄새 유형
감초
수용성
148.2 mg/L · 148.2mg/L(25℃)
Henry's Law Constant
9.9 · 9.9×10-2 mol/(m3Pa) at 25℃, Roon et al. (2005)
안정성
안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
화장품 원료 기능
향기변성제
LogP
3.39 · 3.39

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

안전 데이터

wgk
2
tsca
TSCA listed
rtecs
BZ9275000
risk_code
43-36/37/38-20/21/22
hazard_code
Xi,Xn
safety_code
36/37-36-26
기존화학 물질
KE-23382
F 고인화성물질
8
유해 물질 데이터
104-46-1(Hazardous Substances Data)

화학 및 산업

응용 분야 · 4건

개요Anethole is the main component of anise, star anise and fennel oils. It is used in the food and cosmetic industries, in bleaching colors photography and as an embedding material. Is mainly a cause of intolerance to toothpaste but may cause contact dermatitis in food handlers.

역사In China, anise has been used as a traditional food spice and seasoning. In the anise plant, the main biological active ingredient is volatile oils such as trans-anethole. Till the end of last century, several methods to obtain the pure anethole have been developed, including:1. Cooling, crystallizing, and recrystallizing after the distillation of the anise oil.2. Heating p-methoxyphenyl crotonic acid at 220–240°C.3. Heating and dehydrating the derived product of anisaldehyde and C2H5MgX.4. Heating anisaldehyde together with propionic anhydride and sodium propionate.5. Adding concentrated hydrochloric acid and phosphoric acid to the mixture of anisole and propionaldehyde at 0°C and then heating the product with pyridine to remove hydrogen chloride.6. Prepare Grignard reagent using parabromoanisole, then react with allyl bromide to produce p-methoxyphenylpropylene, then heat with potassium hydroxide, and finally anethole was obtained after isomerization.7. Using crystalline ferric chloride to catalyze the reaction of p-propenyl phenol and methanol .Anethole is easily oxidized when exposed in the air, especially in the presence of heat, light, or catalyst . Therefore, in recent years, a series of studies have been carried out on the synthesis of its derivatives in order to obtain more active substances.

용도Promote the white blood cells proliferation

일반 설명White crystals or a liquid. Odor of anise oil and a sweet taste.

제조 방법 · 1건

Production. Anethole is isolated from anethole-rich essential oils as well as from sulfate turpentine oils or is synthesized starting from anisole.1) Anethole can be obtained from oils in which it occurs as a major component (main source is star anise oil) by distillation and/or crystallization. 2) A fraction of American sulfate turpentine oil (0.5% of the total) consists mainly of an azeotropic mixture of anethole and caryophyllene. (E)-Anethole can be isolated from this mixture by crystallization. 3) Another fraction of American sulfate turpentine oil (1% of the total) consists essentially of an azeotropic mixture of estragole (l-methoxy-4-allylbenzene, bp101.3 kPa 216°C) and α-terpineol. Treatment with potassium hydroxide yields a mixture of anethole isomers and -terpineol, which can be separated by fractional distillation.4) Synthesis from anisole and propionic acid derivatives. Anisole is converted into 4-methoxypropiophenone by Friedel–Crafts acylation with propionyl chloride or propionic anhydride. The ketone is hydrogenated to the corresponding alcohol with a copper chromite catalyst.The alcohol is dehydrated in the presence of acidic catalysts to a (Z)-/(E)-mixture of anetholes.

관련 반응

3건
반응 기록 만들기
HRID 47399 반응식
HRID 47399반응물로uspto-grants-2004_03
HRID 67282 반응식
HRID 67282생성물로uspto-grants-1982_08
HRID 413552 반응식
HRID 413552생성물로uspto-grants-2003_05

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
NIST
1 · Benzene, 1-methoxy-4-(1-propenyl)-(104-46-1)
EPA
Anethole (104-46-1)

화학적 성질

White crystals; sweet taste; odor of oil of anise. Affected by light. Soluble in 8 vol- umes of 80% alcohol, 1 volume of 90% alcohol; almost immiscible with water.

상·하류 제품 정보

상류 원료

p-브로모아니졸아니스의 기름나트륨아니졸회향유1,4-디메톡시벤젠4-Phenyl-1-butene아니스알데히드브롬화알릴무수프로피온산수산화나트륨4-알릴아니솔디메틸 에테르알릴벤젠크로톤산소듐 프로피오네이트

하류 제품

Anethole trithione트란스-아니솔4-N-프로필라니솔아니스알데히드HEXESTROL4-메톡시-베타-브로모프로피오페논

추가 설명

정의ChEBI: A monomethoxybenzene that is methoxybenzene substituted by a prop-1-en-1-yl group at position 4.