3,5-ジメチルベンズアルデヒド

Benzaldehyde, 3,5-dimethyl-

HCID 34225CAS 5779-95-3

基本情報

標準SMILES: Cc1cc(C)cc(C=O)c1
InChIKey: NBEFMISJJNGCIZ-UHFFFAOYSA-N
分子式: C9H10O
平均分子量: 134.17 g/mol
単同位体質量: 134.07316494

概要

3,5-dimethylbenzaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by methyl groups at positions 3 and 5, respectively. It has a role as a plant metabolite and a human metabolite. It is a member of benzaldehydes and a methylbenzene.

名称と識別子

優先名称: Benzaldehyde, 3,5-dimethyl-
IUPAC: 3,5-dimethylbenzaldehyde
現地名: 3,5-ジメチルベンズアルデヒド
英語名: 3,5-Dimethylbenzaldehyde
分子式: C9H10O
分子量: 134.18

名称と別名

3,5-Dimethylbenzaldehyde5779-95-3Benzaldehyde, 3,5-dimethyl-DTXSID00206484RefChem:561338Benzaldehyde, 3,5dimethylDTXCID00128975675-424-8MFCD00082777m-Xylene-5-carboxaldehyde3,5-dimehtylbenzaldehyde3,5-Dimethylbenzaldehyde #

名称をさらに表示

3,5-ジメチルベンズアルデヒドm-キシレン-5-カルボキシアルデヒド3,5-ジメチルベンズアルデヒド, 98+%3,5-Dimethylbenzaldehyde>3,5-DIMETHYLBENZALDEHYDE 99+%3,5-Dimethylbenzaldehyde, 97+%3,5-Dimethylbenzaldehyde, 98+%

3,5-Dimethylbenzaldehyde, 97%AKOS005259237HY-W002343GS-3349SY017857D3498EN300-55729Z838973254

データベース識別子

CAS: 5779-95-3
PubChem CID: 34225
DTXSID: DTXSID00206484
ChEBI: CHEBI:231520
EC Number: 675-424-8
Nikkaji: J358.304J

物性

構造計算による物性

XLogP: 2.2
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: 110

実験および物理化学的性質

Chemical ClassesOther Classes -> Benzaldehydes

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

融点: 8 · 8-10 °C
沸点: 232 °C · 232 °C (lit.)
比重(密度): 0.998 g/mL · 0.998 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.538(lit.)
闪点: 210 °F · 210 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: clear liquid
色: Colorless to Light yellow to Light orange
水溶解度: 水と混和しない。
BRN: 2038840 · 2038840
Henry's Law Constant: 1.2 · 1.2×100 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C9H10O/c1-7-3-8(2)5-9(4-7)6-10/h3-6H,1-2H3
InChIKey: NBEFMISJJNGCIZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C)=CC(C)=C1
LogP: 2.56 · 2.560 (est)
CAS データベース: 5779 · 5779-95-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzaldehyde, 3,5-dimethyl-(5779-95-3)

化学的性質

化学的特性clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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 2 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

Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29122990
risk_code: 22
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 24/25
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用3,5-Dimethylbenzaldehyde is used to produce 2,3-bis-(3,5-dimethyl-phenyl)-succinonitrile by heating along with reagent NaCN and solvent H2O, methanol.