o-バニリン

o-Vanillin

HCID 8991CAS 148-53-8
部分構造検索類似構造を探す

基本情報

標準SMILES
COc1cccc(C=O)c1O
InChIKey
JJVNINGBHGBWJH-UHFFFAOYSA-N
分子式
C8H8O3
平均分子量
152.15 g/mol
単同位体質量
152.04734412

概要

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.

名称と識別子

優先名称
o-Vanillin
IUPAC
2-hydroxy-3-methoxybenzaldehyde
現地名
o-バニリン
英語名
3-Methoxysalicylaldehyde
分子式
C8H8O3
分子量
152.15

名称と別名

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
名称をさらに表示
o-バニリン2-ヒドロキシ-3-メトキシベンズアルデヒド2-ホルミル-6-メトキシフェノール3-メトキシサリチルアルデヒド3-メトキシ-2-ヒドロキシベンズアルデヒドO‐バニリン2-バニリンO-メチル-N-(2-ナフチルアセチル)-Tyr-Phe-N-[(R)-1-(2-メチルオキシラン-2-イルカルボニル)-3-メチルブチル]NH2(2S)-2-[(2S)-3-(4-メトキシフェニル)-2-[2-(ナフタレン-2-イル)アセトアミド]プロパンアミド]-N-[(2R)-4-メチル-1-(2-メチルオキシラン-2-イル)-1-オキソペンタン-2-イル]-3-フェニルプロパンアミドOrtho vanillinO-VANILLIN (2-HYDROXY-3-METHOXYBENZALDEHYDE)NC 005NSC 2150
NSC-2150DTXSID5022011o-vanilinRefChem:87386DTXCID902011205-715-33-Methoxysalicylaldehydeortho-vanillin

データベース識別子

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

物性

構造計算による物性

XLogP
1.4
極性表面積
46.5 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
2
重原子数
11

実験および物理化学的性質

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

物理化学的性質

融点
40 · 40-42 °C (lit.)
沸点
265 · 265-266 °C (lit.)
比重(密度)
1.2143 · 1.2143 (rough estimate)
屈折率
1.4945 · 1.4945 (estimate)
闪点
230 °F · >230 °F
貯蔵温度
30 °C · Store below +30°C.

化学的性質

化学的特性Pale yellow to brown low melting solid

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

F
10-23
wgk
3
tsca
TSCA listed
rtecs
CU6530000
hs_code
29124900
risk_code
22-36/37/38

化学と産業

用途と製造

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

応用分野

用途有機合成原料。

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

上流・下流製品情報

下流製品

サプライヤー50 社

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]

補足説明

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

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