기본 정보
- 표준 SMILES
CCOC(=O)c1ccc(OC)cc1- InChIKey
FHUODBDRWMIBQP-UHFFFAOYSA-N- 분자식
- C10H12O3
- 평균 분자량
- 180.2 g/mol
- 단동위원소 질량
- 180.07864424
개요
Ethyl p-anisate is a methoxybenzoic acid.
이름 및 식별자
- 우선 이름
- Ethyl anisate
- IUPAC
- ethyl 4-methoxybenzoate
- 현지명
- 파라-아니실산에틸에스테르
- 영어명
- Ethyl 4-methoxybenzoate
- 분자식
- C10H12O3
- 분자량
- 180.2
이름 및 동의어
Ethyl 4-methoxybenzoate94-30-4Ethyl p-anisateEthyl anisateEthyl p-methoxybenzoatep-Anisic acid, ethyl esterBENZOIC ACID, 4-METHOXY-, ETHYL ESTERp-Anisic Acid Ethyl EsterFEMA No. 2420Benzoic acid, p-methoxy-, ethyl esterNSC 4160EINECS 202-320-8
이름 더 보기
에틸아니세이트파라-아니실산에틸에스테르에틸 아니세이트에틸4-메톡시벤조에이트FEMA 2420ETHYL-P-METHOXY BENZOATEp-Methoxybenzoic acid, ethyl esterEthylanisatETHYL-4-ANISATEEthyl p-anisoateETHYLPARA-ANISATE
KJ95H2S7NMBRN 2209700AI3-00648NSC-4160ETHYL P-ANISATE [FCC]ETHYL P-ANISATE [FHFI]DTXSID40590994-10-00-00368 (Beilstein Handbook Reference)
데이터베이스 식별자
- CAS
94-30-4- PubChem CID
- 60979
- DTXSID
DTXSID4059099- ChEMBL
CHEMBL2260709- ChEBI
CHEBI:173859- UNII
- KJ95H2S7NM
- EC Number
- 202-320-8
- Nikkaji
- J33.854K
물성
구조 계산 물성
- XLogP
- 2.8
- 극성 표면적
- 35.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 160
실험 및 물리화학적 성질
SpringerMaterials PropertiesOptical coefficient
FragrancesFragrance Ingredient (Ethyl p-anisate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.101-1.105
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
263.00 to 270.00 °C. @ 760.00 mm Hg
270 °C
Melting Point7 - 8 °C
Refractive Index1.522-1.528
Physical Description
Liquid
colourless oily liquid with a light, fruity-floral, anise-like odour
물리화학적 성질
- 녹는점
- 7 · 7-8 °C(lit.)
- 끓는 점
- 263 °C · 263 °C(lit.)
- 밀도
- 1.103 g/mL · 1.103 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.524(lit.)
- FEMA
- 2420 · 2420 | ETHYL P-ANISATE
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색 액체
- 냄새
- 과일 향, 아니스 향
- 냄새 유형
- 회향풀
- 생물학적 소스
- synthetic
- JECFA Number
- 885 · 885
- BRN
- 2209700 · 2209700
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
- InChIKey
- FHUODBDRWMIBQP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1ccc(OC)cc1
- LogP
- 2.8 · 2.80
- NIST
- 4 · Benzoic acid, 4-methoxy-, ethyl ester(94-30-4)
- EPA
- 4 · Benzoic acid, 4-methoxy-, ethyl ester (94-30-4)
화학적 성질
clear yellow liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (138 of 138) of all reports.
Not Classified
Aggregated GHS information provided per 138 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 4-methoxy-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzoic acid, 4-methoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-methoxy-, ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- BZ4697000
- 독성
- LD50 orl-rat: 2040 mg/kg FCTXAV 14,659,76
- HS 번호
- 29189900
- safety_code
- 24/25
- 기존화학 물질
- KE-13897
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
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
General Manufacturing InformationBenzoic acid, 4-methoxy-, ethyl ester: ACTIVE
응용 분야
출처Reported found in feijoa fruit, rum, white wine, plum (fresh), starfruit and guava.
제조 방법
By esterification of anisic acid with ethanol in the presence of an acid catalyst.
상·하류 제품 정보
상류 원료
하류 제품
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