기본 정보
- 표준 SMILES
COC(=O)c1ccc(O)c(OC)c1- InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-N- 분자식
- C9H10O4
- 평균 분자량
- 182.17 g/mol
- 단동위원소 질량
- 182.0579088
개요
Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a member of phenols, an aromatic ether and a benzoate ester. It is functionally related to a vanillic acid.
이름 및 식별자
- 우선 이름
- Methyl Vanillate
- IUPAC
- methyl 4-hydroxy-3-methoxybenzoate
- 영어명
- Methyl vanillate
- 분자식
- C9H10O4
- 분자량
- 182.17
이름 및 동의어
Methyl vanillate3943-74-6Methyl 4-hydroxy-3-methoxybenzoateMethyl 3-methoxy-4-hydroxybenzoateVanillic acid, methyl ester4-Hydroxy-3-methoxybenzoic acid methyl esterBENZOIC ACID, 4-HYDROXY-3-METHOXY-, METHYL ESTER2HXG8QSO3D4-hydroxy-3-methoxy methyl benzoateNSC-74385DTXSID5074345CHEBI:46477
이름 더 보기
62-65oCMethylevanillateMethylVanillate>TIMTEC-BB SBB008281RARECHEM AL BF 0101Eugenol Impurity 26Methyl vanillate 99%
RefChem:158055DTXCID6039631223-525-9Vanillic acid methyl esterVanillic acid methylMFCD00008438methyl 4-hydroxy-3-methoxy-benzoateAKOS000120673
데이터베이스 식별자
- CAS
3943-74-6- PubChem CID
- 19844
- DTXSID
DTXSID5074345- ChEMBL
CHEMBL486214- ChEBI
CHEBI:46477- UNII
- 2HXG8QSO3D
- EC Number
- 223-525-9
- Nikkaji
- J45.025A
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 180
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (Methyl vanillate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 64 · 64-67 °C (lit.)
- 끓는 점
- 285 · 285-287 °C (lit.)
- 밀도
- 1.2481 · 1.2481 (rough estimate)
- 굴절률
- 1.45 · 1.4500 (estimate)
- 인화점
- 285 · 285-287°C
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름과 메탄올에 용해됩니다.
- 물리적 상태
- 분말 및 과립
- 산도 계수 (pKa)
- 8.36 · 8.36±0.18(Predicted)
- 색상
- 연한 노란색~베이지색
- 냄새
- 100 %에서.매콤한 · 100.00%에서.매콤한 바닐라 페놀 향
- 냄새 유형
- 바닐라
- 생물학적 소스
- synthetic
- BRN
- 1369113 · 1369113
- 화장품 원료 기능
- 향수
- InChI
- 1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3
- InChIKey
- BVWTXUYLKBHMOX-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(O)c(OC)c1
- LogP
- 2.231 · 2.231 (est)
- NIST
- 4 · Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester(3943-74-6)
- EPA
- 4 · Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester (3943-74-6)
화학적 성질
pale yellow to beige powder and granules
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 82.7% (235 of 284) of all reports.
Warning
H315 (16.9%): 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 284 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-, methyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (16.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH2430000
- HS 번호
- 29189900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
용도 및 제조
Use ClassificationFragrance Ingredients
General Manufacturing InformationBenzoic acid, 4-hydroxy-3-methoxy-, methyl ester: ACTIVE
응용 분야
용도Methyl Vanillate maintains antimicrobial properties due to the phenylpropanoid moiety in the structure.
일반 설명Methyl vanillate is a volatile compound present in cloudberries (Rubus Chamaemorus.). Methyl vanillate can be synthesized from vanillic acid. Methyl vanillate has been identified in foods such as cow's milk and beer.
상·하류 제품 정보
상류 원료
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추가 설명
정의ChEBI: Methyl vanillate is a benzoate ester that is the methyl ester of vanillic acid. It has a role as an antioxidant and a plant metabolite. It is a benzoate ester, a member of phenols and an aromatic ether. It is functionally related to a vanillic acid.
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