3,4-Dimethylbenzaldehyde (HCID 22278)

概要

3,4-Dimethylbenzaldehyde is a carbonyl compound.

名称と識別子

優先名称: 3,4-Dimethylbenzaldehyde
IUPAC: 3,4-dimethylbenzaldehyde
現地名: 3,4-ジメチルベンズアルデヒド
英語名: 3,4-Dimethylbenzaldehyde
分子式: C9H10O
分子量: 134.18

名称と別名

3,4-DIMETHYLBENZALDEHYDE5973-71-7Benzaldehyde, 3,4-dimethyl-16G1J12ARBDTXSID2041626DTXCID0021626DMB-aldehydeRefChem:91207227-770-24-Formyl-o-xyleneMFCD000166123,4-DiMethyl-Benzaldehyde

名称をさらに表示

3,4-ジメチルベンズアルデヒド３，４ジメチルベンズアルデヒドo-キシレン-4-カルボキシアルデヒド3,4‐ジメチルベンズアルデヒド3,4-Dimethyl34 DMB3,4-dimethyl-benzaldehyd3,4-dimethyl-benzadehydeDIMETHYLBENZALDEHYDE,3,4-3,4-demethyylbenzaldehyde

3,4 dimethyl benzaldehyde3,4-di-methylbenzaldehydeAKOS009075842EN300-22064o-Xylene-4-carboxaldehydeUNII-16G1J12ARBEINECS 227-770-23,4-Dimethyl benzaldehyde

データベース識別子

CAS: 5973-71-7
PubChem CID: 22278
DTXSID: DTXSID2041626
ChEMBL: CHEMBL3187739
ChEBI: CHEBI:167406
UNII: 16G1J12ARB
EC Number: 227-770-2
Nikkaji: J42.310F

物性

構造計算による物性

XLogP: 2.7
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 120

実験および物理化学的性質

Physical DescriptionLiquid

物理化学的性質

融点: 225 · 225-226 C
沸点: 226 °C · 226 °C (lit.)
比重(密度): 1.012 g/mL · 1.012 g/mL at 25 °C (lit.)
蒸気圧: 39 Pa · 39Pa at 25℃
屈折率: 20 · n20/D 1.551(lit.)
闪点: 225 °F · 225 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、メタノール（微量）
外見: 液体
比重: 1.012 · 1.012
色: 無色透明～黄色
水溶解度: エタノール、エーテル、トルエンに可溶。水に不溶。
BRN: 1634270 · 1634270
Henry's Law Constant: 1.2 · 1.2×100 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C9H10O/c1-7-3-4-9(6-10)5-8(7)2/h3-6H,1-2H3
InChIKey: POQJHLBMLVTHAU-UHFFFAOYSA-N
SMILES: Cc1ccc(C=O)cc1C
LogP: 2.45 · 2.45
CAS データベース: 5973 · 5973-71-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzaldehyde, 3,4-dimethyl-(5973-71-7)
EPAの化学物質情報: 3 · Benzaldehyde, 3,4-dimethyl- (5973-71-7)

化学的性質

化学的特性Clear colorless to yellowish liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Warning

H315 (25%): 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 4 reports by companies from 2 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

Benzaldehyde, 3,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzaldehyde, 3,4-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 16-12-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/12006

Hazard Classes and CategoriesSkin Irrit. 2 (25%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29122990
risk_code: 36/37/38
化審法: (3)-3741
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25-36/37-26
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

U.S. Production2023: 1,000,000 - <8,500,000 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 件

All Other Basic Organic Chemical Manufacturing

Benzaldehyde, 3,4-dimethyl-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3,4-Dimethylbenzaldehyde is used as an additive for resins, agricultural intermediate and for flavor and fragrance, nucleation transparent agent.

一般的な説明3,4-Dimethylbenzaldehyde (3,4-DMB) is a benzaldehyde derivative. It is the OH radical initiated oxidative degradation product of trimethylbenzene. The rate coefficient of the gas-phase reaction between 3,4-DMB and OH radical is 24.6±4.0×10-12cm3molecule-1s-1. The vibrational analysis of 3,4-DMB based on FT-IR spectra, FT-Raman spectra, ab initio and density functional theory (DFT) calculations have been reported. It is formed as an intermediate during the transformation of furfural into gasoline-range fuels using ZSM(Zeolite Socony Mobil)-5-based catalysts.