Vanillylmandelic Acid (HCID 1245)

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 물성

XLogP: -0.2
극성 표면적: 87 Å²
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 · 2건

Sparingly soluble in water

Sparingly soluble (in ethanol)

Physical DescriptionPale yellow powder; Sweet vanilla aroma

Collision Cross Section · 3건

143.5 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

140.9 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

130.6 Å² [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

GHS 분류

GHS Classification · 6건

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 · 2건

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

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

연결된 노트

불러오는 중…

Vanillylmandelic Acid

기본 정보

개요