o-アニスアルデヒド

2-Methoxybenzaldehyde

HCID 8658CAS 135-02-4
部分構造検索類似構造を探す

基本情報

標準SMILES
COc1ccccc1C=O
InChIKey
PKZJLOCLABXVMC-UHFFFAOYSA-N
分子式
C8H8O2
平均分子量
136.15 g/mol
単同位体質量
136.0524295

概要

2-Methoxybenzaldehyde is a carbonyl compound.

名称と識別子

優先名称
2-Methoxybenzaldehyde
IUPAC
2-methoxybenzaldehyde
現地名
o-アニスアルデヒド
英語名
o-Anisaldehyde
分子式
C8H8O2
分子量
136.15

名称と別名

2-METHOXYBENZALDEHYDEo-AnisaldehydeBenzaldehyde, 2-methoxy-o-Methoxybenzaldehyde2-methoxy-benzaldehydeFormylanisole, o-DTXSID1051690EINECS 205-171-7UNII-7CP821WF2WNSC 58960BRN 06063017CP821WF2W
名称をさらに表示
o-アニスアルデヒドo-メトキシベンズアルデヒド2-メトキシベンゼンカルボアルデヒドサリチルアルデヒドメチルエーテル2-メトキシベンズアルデヒドメトキシベンズアルデヒドO‐アニスアルデヒドベンズアルデヒド, 2-メトキシ-ortho-anisaldehyde2-ANISALDEHYDEo-Anisaldehyde, 98% 100GRo-Anisaldehyde：2-MethoxybenzaldehydeNc 064O-formylanisole
o-methoxy benzaldehydeo-methoxy-benzaldehydeO-Anisaldehyde, 8CIAI3-01375NSC-58960O-ANISALDEHYDE [FHFI]METHOXYBENZALDEHYDE, O-DTXCID0030245

データベース識別子

CAS
135-02-4
PubChem CID
8658
DTXSID
DTXSID1051690
ChEMBL
CHEMBL396295
ChEBI
CHEBI:172139
UNII
7CP821WF2W
EC Number
205-171-7
Nikkaji
J5.602B

物性

構造計算による物性

XLogP
1.7
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
10

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzaldehydes
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (o-Methoxybenzaldehyde) -> IFRA transparency List
LogP1.72
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances

物理化学的性質

融点
34 · 34-40 °C(lit.)
沸点
238 °C · 238 °C(lit.)
比重(密度)
1.127 g/mL · 1.127 g/mL at 25 °C(lit.)
屈折率
1.5608 · 1.5608
FEMA
4077 · 4077 | O-ANISALDEHYDE
闪点
244 °F · 244 °F

化学的性質

化学的特性light yellow to pale brown

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.2% (3 of 1457) of reports.

Warning

H315 (99.8%): 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 1457 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Benzaldehyde, 2-methoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Methoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzaldehyde, 2-methoxy-: Human health tier I assessment
Hazards SummaryCauses lacrimation, somnolence, and changes in salivary glands in oral lethal-dose studies of mice; [RTECS] An irritant; [Sigma-Aldrich MSDS] See Benzaldehyde.
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)

安全データ

F
9-23
wgk
2
tsca
TSCA listed
rtecs
BZ2610000
毒性
LD50 orally in Rabbit: 2500 mg/kg LD50 dermal Rabbit > 5000 mg/kg
hs_code
29124900

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationBenzaldehyde, 2-methoxy-: ACTIVE
応用分野 · 3 件

説明o-Methoxybenzaldehyde has a faint, sweet, floral odor. It blends well with cassia. It has a spice-like flavor, quite bitter above 30 - 40 ppm. May be prepared from salicylaldehyde and dimethyl sulfate in weak alkaline solution.

天然物の起源Reported found in Cassia oil, cinnamon bark, and Cinnamon bark oil (Cinnamomum zeylanicum Blume), Sri Lanka (0.09–0.15%)

使用Intermediate.

上流・下流製品情報

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