기본 정보
- 표준 SMILES
COc1cc(C(=O)O)ccc1O- InChIKey
WKOLLVMJNQIZCI-UHFFFAOYSA-N- 분자식
- C8H8O4
- 평균 분자량
- 168.15 g/mol
- 단동위원소 질량
- 168.04225874
개요
Vanillic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a vanillate.
이름 및 식별자
- 우선 이름
- Vanillic Acid
- IUPAC
- 4-hydroxy-3-methoxybenzoic acid
- 현지명
- 바닐린산
- 영어명
- Vanillic acid
- 분자식
- C8H8O4
- 분자량
- 168.15
이름 및 동의어
Vanillic acid4-HYDROXY-3-METHOXYBENZOIC ACID121-34-6Acide vanilliqueBenzoic acid, 4-hydroxy-3-methoxy-3-Methoxy-4-hydroxybenzoic acidGM8Q3JM2Y8DTXSID6059522Acid, 4-Hydroxy-3-methoxybenzoicNSC-3987NSC-674322DTXCID1033668
이름 더 보기
바닐린산VAVanilic acidvanillicMagnoliosideVanillateVanilloidVallinic acid
FEMA NO. 3988CHEBI:30816Acid, Vanillic4 Hydroxy 3 methoxybenzoic Acidp Hydroxy m methoxy benzoic Acidp-Hydroxy-m-methoxy-benzoic AcidAcid, p-Hydroxy-m-methoxy-benzoicRefChem:6346
데이터베이스 식별자
- CAS
121-34-6- PubChem CID
- 8468
- DTXSID
DTXSID6059522- ChEMBL
CHEMBL120568- ChEBI
CHEBI:30816- UNII
- GM8Q3JM2Y8
- EC Number
- 204-466-8
- Nikkaji
- J5.337F
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 66.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 168
실험 및 물리화학적 성질
Chemical ClassesBiological Agents -> Plant Oils and Extracts
DrugsPharmaceuticals -> Listed in ZINC15
FragrancesFragrance Ingredient (Vanillic acid) -> IFRA transparency List
LogP
1.43
1.46
Food Additives
FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Food
Flavoring AgentsEU Flavoring substances
Solubility
1.5 mg/mL at 14 °C
slightly soluble in water; soluble in organic solvents
soluble (in ethanol)
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point211.5 °C
Vapor Pressure0.0000171 [mmHg]
Physical Description
White odorless solid; [Merck Index] White to beige powder; [Acros Organics MSDS]
Solid
White to beige powder or needle; vanilla like odour
Dissociation Constants4.51 (at 25 °C)
물리화학적 성질
- 녹는점
- 208 · 208-210 °C(lit.)
- 끓는 점
- 257.07 °C · 257.07°C (rough estimate)
- 밀도
- 1.3037 · 1.3037 (rough estimate)
- 굴절률
- 1.509 · 1.5090 (estimate)
- FEMA
- 3988 · 3988 | 4-HYDROXY-3-METHOXYBENZOIC ACID
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 아세토니트릴 (약간 용해됨), 수성 염기 (약간 용해됨), DMSO (약간 용해됨), 메탄올 (약간 용해됨)
- 산도 계수 (pKa)
- 4.53 · pKa 4.53(H2O t = 25 c = 0.016–0.001) (Uncertain)
- 물리적 상태
- 액체
- 색상
- 투명한 무색~갈색, 보관 시 어두워질 수 있음
- 냄새
- 100 %에서 · 100.00%에서. 유제품 밀키 커스터드 크리미 파우더리 바닐라빈
- 냄새 유형
- 크림 같은
- 생물학적 소스
- synthetic
- 수용성
- 물, 알코올, 에테르에 용해됩니다.
- JECFA Number
- 959 · 959
- Merck
- 14 · 14,9931
- BRN
- 2208364 · 2208364
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- InChI
- 1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
- InChIKey
- WKOLLVMJNQIZCI-UHFFFAOYSA-N
- SMILES
- COc1cc(ccc1O)C(O)=O
- LogP
- 1.3 · 1.30
- NIST
- 4 · Benzoic acid, 4-hydroxy-3-methoxy-(121-34-6)
- EPA
- Vanillic acid (121-34-6)
화학적 성질
white odourless crystals or powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 72.4% (97 of 134) of all reports.
Warning
H315 (27.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 134 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Benzoic acid, 4-hydroxy-3-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 10-02-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/26471
Benzoic acid, 4-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazards SummaryCauses other liver changes, effects on other transferases, and inflammatory effects in acute intraperitoneal studies of mice; [RTECS] Safe when used as a flavoring agent in food; [JECFA] An irritant; [Acros Organics MSDS] See Vanillin.
Hazard Classes and CategoriesSkin Irrit. 2 (27.6%)
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- YW5300000
- HS 번호
- 29189090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- 위험 참고 사항
- Irritant
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
UsesUsed as flavoring agent or adjuvant; [FDA]
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-hydroxy-3-methoxy-: ACTIVE
응용 분야
출처Reported found in guava, grape, brandy, rum, whiskey, sherry, red and white wines, Scotch and Canadian whiskey, pork (fried), cocoa, peanuts (raw), mushrooms, guava fruit, mangos (fresh), wort, vanilla and black chokeberries.
용도Vanillic acid is used as a flavoring agent in food. It acts as an intermediate in the production of vanillin from ferulic acid. Further, it is used in wine and vinegar.
일반 설명Vanillic acid is one of the key aromatic volatile compounds of vanilla beans.
제조 방법
Prepared by bioconversion of ferulic acid by means of a vanillate-negative mutant of Pseudomonas fluorescens strain BS13. Also prepared by whole-cell bioconversion of vanillin to vanillic acid by Streptomyces viridosporus
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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추가 설명
정의ChEBI: A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a methoxy group at position 3.
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