기본 정보
- 표준 SMILES
COc1ccc(C(=O)O)cc1- InChIKey
ZEYHEAKUIGZSGI-UHFFFAOYSA-N- 분자식
- C8H8O3
- 평균 분자량
- 152.15 g/mol
- 단동위원소 질량
- 152.04734412
개요
4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
이름 및 식별자
- 우선 이름
- 4-Methoxybenzoic Acid
- IUPAC
- 4-methoxybenzoic acid
- 현지명
- p-아니식애씨드
- 영어명
- 4-Methoxybenzoic acid
- 분자식
- C8H8O3
- 분자량
- 152.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
100-09-4、1335-08-6- PubChem CID
- 7478
- DTXSID
DTXSID4059205- ChEMBL
CHEMBL21932- ChEBI
CHEBI:40813- UNII
- 4SB6Y7DMM3
- EC Number
- 202-818-5、215-618-8
- Nikkaji
- J3.229H
물성
구조 계산 물성
- XLogP
- 2
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 136
실험 및 물리화학적 성질
Food Additives
FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Solubility
0.53 mg/mL at 37 °C
soluble in boiling water, organic solvents
freely soluble (in ethanol)
물리화학적 성질
- 녹는점
- 182 · 182-185 °C(lit.)
- 끓는 점
- 275 °C · 275 °C
- 밀도
- 1.385 · 1.385
- 증기압
- 0.001 Pa · 0.001Pa at 25℃
- 굴절률
- 1.571 · 1.571-1.576
- FEMA
- 3945 · 3945 | 4-METHOXYBENZOIC ACID
- 인화점
- 185 °C · 185 °C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2 O: · H2O: 용해성2500부
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 4.5 · 4.50(at 25℃)
- 색상
- 흰색에서 약간 회색-베이지색
- 수소이온지수(pH)
- 3 · 3-4 (0.3g/l, H2O, 20℃)
- 냄새
- 10 % · 디프로필렌 글리콜 중 10.00%. 희미한 썩은 냄새
- 냄새 유형
- 동물
- 생물학적 소스
- synthetic
- 수용성
- 20 °C에서 · 20°C에서 물에 용해됨 0.3g/L. 알코올, 에틸 아세테이트 및 에테르에 용해됩니다.
- Merck
- 14 · 14,666
- JECFA Number
- 883 · 883
- BRN
- 508910 · 508910
- Henry's Law Constant
- 1.8 · 1.8×103 mol/(m3Pa) at 25℃, Abraham and Jr. (2019)
- 안정성
- 안정적인. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 음식 및 음료제약
- 화장품 원료 기능
- 향기
- InChI
- 1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
- InChIKey
- ZEYHEAKUIGZSGI-UHFFFAOYSA-N
- SMILES
- COc1ccc(cc1)C(O)=O
- LogP
- 1.96 · 1.96
- NIST
- 4 · Benzoic acid, 4-methoxy-(100-09-4)
- EPA
- 4 · Benzoic acid, 4-methoxy- (100-09-4)
화학적 성질
It appears as a colorless needle crystal at room temperature. It is soluble in ethanol, ether, and chloroform, and only slightly soluble in hot water. It remains insoluble in cold water. It is used as an intermediate for aniracetam, as well as a preservative and fragrance.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 57% (172 of 302) of all reports.
Warning
H302 (38.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 302 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 4-methoxy-
Chemical: Benzoic acid, methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/24279
Benzoic acid, 4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
IMAP assessments - Benzoic acid, 4-methoxy-: Environment tier I assessment
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- BZ4395000
- 독성
- LD50 orally in Rabbit: > 5000 mg/kg
- HS 번호
- 29189090
- risk_code
- 36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 26-36-24/25
- 위험 참고 사항
- Irritant
- 자연 발화 온도
- 185 °C
- 스토리지 클래스
- 13 - Non Combustible Solids
화학 및 산업
용도 및 제조
Use Classification
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
개요P-Anisic acid, also known as 4-Methoxybenzoic acid or draconic acid, is an organic acid that has a sweet flavor. It is one of the isomers of anisic acid, including m-anisic acid and o-anisic acid. The term "anisic acid" often refers to this form specifically. P-anisic acid is produced through the oxidation of p-cresyl-methyl ether.
용도4-Methoxybenzoic acid (p-Anisic acid) is used in oxidation and reduction of cytochrome c in solution through different self-assembled monolayers on gold electrodes using cyclic voltammetry. p-Anisic acid has antiseptic properties. It is also used as an intermediate in the preparation of more complex organic compounds.
일반 설명4-Methoxybenzoic acid is the sole source of carbon and energy for growth in the cultures of Nocardia sp. DSM 1069. It is effective in clearing congestion in the lungs and the respiratory tracts in conditions like asthma or bronchitis.
제조 방법
To obtain 4-Methoxybenzoic acid, the mole ratio of cobalt and manganese is modified and p-methoxy toluene is reacted with oxygen or an oxygen-containing gas in the presence of acetic acid. The following is the experimental procedure:1. Using n-hexyl bromide, tri (n-hexyl) amine, para-methoxy toluene with cobalt chloride hexahydrate in about 9h;2. By a catalytic oxidation process using p-methoxy toluene and propionic acid over a catalyst comprising of CoBr2.6H2O and MnBr2.4H2O with a reaction time of 20h;3. Through changing the mole ratio of cobalt and manganese, using p-methoxy toluene with oxygen or oxygen containing gas in the presence of acetic acid to obtain the product.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: 4-methoxybenzoic acid is a methoxybenzoic acid substituted with a methoxy group at position C-4. It has a role as a plant metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-methoxybenzoate.
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