3,5-ジメチル安息香酸メチル

Benzoic acid, 3,5-dimethyl-, methyl ester

HCID 32786CAS 25081-39-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cc(C)cc(C)c1
InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N
分子式: C10H12O2
平均分子量: 164.2 g/mol
単同位体質量: 164.08372962

名称と識別子

優先名称: Benzoic acid, 3,5-dimethyl-, methyl ester
IUPAC: methyl 3,5-dimethylbenzoate
現地名: 3,5-ジメチル安息香酸メチル
英語名: METHYL 3,5-DIMETHYLBENZOATE
分子式: C10H12O2
分子量: 164.2

名称と別名

25081-39-4Benzoic acid, 3,5-dimethyl-, methyl esterDTXSID90179774RefChem:1079049DTXCID50102265METHYL 3,5-DIMETHYLBENZOATEMFCD000779713,5-dimethylbenzoic acid methyl ester3,5-DIMETHYL-BENZOIC ACID METHYL ESTERMethyl-3,5-dimethylbenzoatemethyl-3,5-dimethyl-benzoateSCHEMBL334346

名称をさらに表示

3,5-ジメチル安息香酸メチルメチル 3,5-ジメチルベンゾアートRARECHEM AL BF 03413,5-Dimethylbenzoic acid methylMethyl 3,5-dimethylbenzoate 98%

SCHEMBL4200023SCHEMBL6891495CHEMBL2252111SCHEMBL16959792Methyl 3,5-dimethylbenzoate, 98%Methyl 3 pound not5-dimethylbenzoateAKOS008904378CS-W022816

データベース識別子

CAS: 25081-39-4
PubChem CID: 32786
DTXSID: DTXSID90179774
ChEMBL: CHEMBL2252111
Nikkaji: J45.124J

物性

構造計算による物性

XLogP: 2.5
極性表面積: 26.3 Å²
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: 12
形式電荷: 0
複雑度: 155

実験および物理化学的性質

Kovats Retention Index224.31

物理化学的性質

融点: 31 · 31-33 °C (lit.)
沸点: 239 · 239-240 °C (lit.)
比重(密度): 1.027 g/mL · 1.027 g/mL at 25 °C (lit.)
屈折率: 1.516 · 1.5160 (estimate)
闪点: 224 °F · 224 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
InChI: 1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)cc(C)c1

安全と法規制

安全データ

wgk: 3
hs_code: 2916399090
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用Methyl 3,5-dimethylbenzoate may be used in the preparation of four carbon isostere related to highly active 4-pyridinemethanols, which were subsequently evaluated for their antimalarial activity. It may be used in the total synthesis of (±)-indoxamycin B.

一般的な説明Methyl 3,5-dimethylbenzoate is an aromatic carboxylic acid ester. It was selected as ligand during monomer screening for the synthesis and investigation of various europium compounds containing pinacolyl methylphosphonate with different ligands. Methyl 3,5-dimethylbenzoate is reported as precursor of methyl-3,5-divinylbenzoate.