O-바닐린

o-Vanillin

HCID 8991CAS 148-53-8
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기본 정보

표준 SMILES
COc1cccc(C=O)c1O
InChIKey
JJVNINGBHGBWJH-UHFFFAOYSA-N
분자식
C8H8O3
평균 분자량
152.15 g/mol
단동위원소 질량
152.04734412

개요

Ortho-vanillin is a member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3. It has a role as an antimutagen and a plant metabolite. It is a member of guaiacols and a member of benzaldehydes. It is functionally related to a salicylaldehyde.

이름 및 식별자

우선 이름
o-Vanillin
IUPAC
2-hydroxy-3-methoxybenzaldehyde
현지명
O-바닐린
영어명
3-Methoxysalicylaldehyde
분자식
C8H8O3
분자량
152.15

이름 및 동의어

2-Hydroxy-3-methoxybenzaldehyde148-53-8O-VANILLIN2-Vanillin6-FormylguaiacolOrthovanillineBenzaldehyde, 2-hydroxy-3-methoxy-6-Formyl-2-methoxyphenol3-Methoxy-2-hydroxybenzaldehydem-Anisaldehyde, 2-hydroxy-Oxy-2 methoxy-3 benzaldehyde008LR748FI
이름 더 보기
O-바닐린3-메톡시살리실알데히드Ortho vanillinO-VANILLIN (2-HYDROXY-3-METHOXYBENZALDEHYDE)NC 005NSC 2150
NSC-2150DTXSID5022011o-vanilinRefChem:87386DTXCID902011205-715-33-Methoxysalicylaldehydeortho-vanillin

데이터베이스 식별자

CAS
148-53-8
PubChem CID
8991
DTXSID
DTXSID5022011
ChEMBL
CHEMBL13859
ChEBI
CHEBI:78339
UNII
008LR748FI
EC Number
205-715-3
Nikkaji
J45.622E

물성

구조 계산 물성

XLogP
1.4
극성 표면적
46.5 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
3
회전 가능 결합 수
2
무거운 원자 수
11

실험 및 물리화학적 성질

Chemical ClassesBiological Agents -> Plant Oils and Extracts
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.00103 [mmHg]
Physical DescriptionLight yellow crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점
40 · 40-42 °C (lit.)
끓는 점
265 · 265-266 °C (lit.)
밀도
1.2143 · 1.2143 (rough estimate)
굴절률
1.4945 · 1.4945 (estimate)
인화점
230 °F · >230 °F
저장 조건
30 °C · Store below +30°C.

화학적 성질

Pale yellow to brown low melting solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 4.5% (3 of 66) of reports.

Danger

H302 (65.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Benzaldehyde, 2-hydroxy-3-methoxy-

Benzaldehyde, 2-hydroxy-3-methoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryA mild eye irritant; Causes convulsions in intraperitoneal lethal-dose studies of guinea pigs and mice; [RTECS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS] See Vanillin.
Hazard Classes and CategoriesAcute Tox. 4 (65.2%)

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
CU6530000
HS 번호
29124900
risk_code
22-36/37/38
hazard_code
Xn,Xi

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 2-hydroxy-3-methoxy-: ACTIVE

응용 분야

용도A positional isomer of Vanillin. o-Vanillin is a more potent antioxidant than Vanillin.

상·하류 제품 정보

하류 제품

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]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]

추가 설명

정의ChEBI: A member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3.

관련 반응

110건
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