Vanillylmandelic Acid
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기본 정보
- CAS
2394-20-9- 표준 SMILES
COc1cc(C(O)C(=O)O)ccc1O- InChIKey
CGQCWMIAEPEHNQ-UHFFFAOYSA-N- 분자식
- C9H10O5
- 평균 분자량
- 198.17 g/mol
- 단동위원소 질량
- 198.05282342
개요
Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a member of phenols, an aromatic ether and a 2-hydroxy monocarboxylic acid. It is functionally related to a mandelic acid. It is a conjugate acid of a vanillylmandelate.
이름 및 식별자
- 우선 이름
- Vanillylmandelic Acid
- IUPAC
- 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid
- 영어명
- DL-4-HYDROXY-3-METHOXYMANDELIC ACID
- 분자식
- C9H10O5
- 분자량
- 198.17
이름 및 동의어
Vanillylmandelic acid55-10-72-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetic acid4-HYDROXY-3-METHOXYMANDELIC ACIDVanilmandelic acidVanillinmandelic AcidHydroxy(4-hydroxy-3-methoxyphenyl)acetic acid3-methoxy-4-hydroxymandelic acid(4-Hydroxy-3-methoxyphenyl)glycolic acidDTXSID10861583Benzeneacetic acid, alpha,4-dihydroxy-3-methoxy-0DQI268449
이름 더 보기
Vanilinmandelic AciVANILLOMANDELIC ACIDDL-Vanillylmandelic acidVANILLYLMANDELIC ACID extrapure3-METHOXY-4-HYDROXY MANDELIC ACIDDL-3-METHOXY-4-HYDROXYMANDELIC ACIDHYDROXY-3-METHOXYMANDELIC ACID, D,L-4-
FEMA NO. 4660CHEBI:201064 Hydroxy 3 Methoxymandelic AcidAcid, VanilmandelicAcid, VanillylmandelicAcid, MethoxyhydroxymandelicAcid, 4-Hydroxy-3-MethoxymandelicVMA cpd
데이터베이스 식별자
- CAS
2394-20-9、55-10-7- PubChem CID
- 1245
- DTXSID
DTXSID10861583- ChEMBL
CHEMBL1256396- ChEBI
CHEBI:20106- UNII
- 0DQI268449
- EC Number
- 200-224-0、681-859-4
- Nikkaji
- J27.583B
물성
구조 계산 물성보충 중
- XLogP
- -0.2
- 극성 표면적
- 87 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 205
실험 및 물리화학적 성질
LogP0.84
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Sparingly soluble in water
Sparingly soluble (in ethanol)
Physical DescriptionPale yellow powder; Sweet vanilla aroma
Collision Cross Section
143.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
140.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
130.6 Ų [M-H]-
물리화학적 성질
- 녹는점
- 132 · 132-134 °C (dec.)(lit.)
- 끓는 점
- 295.48 °C · 295.48°C (rough estimate)
- 밀도
- 1.318 · 1.3180 (rough estimate)
- 굴절률
- 1.4717 · 1.4717 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 2 O: · H2O: ~50 mg/mL
- 물리적 상태
- 가루
- 색상
- 흰색에서 황백색까지
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (97.5%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
유해성 정보
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetic acid, .alpha.,4-dihydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (97.5%)
안전 데이터
- wgk
- 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- F 고인화성물질
- 10-23
화학 및 산업
용도 및 제조
Use ClassificationFlavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzeneacetic acid, .alpha.,4-dihydroxy-3-methoxy-: ACTIVE
상·하류 제품 정보
상류 원료
관련 반응
8건
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