CAS 16846-10-9 Methyl 2,6-dihydroxy-4-methylbenzoate (HCID 85612)

基本情報

CAS: 16846-10-9
標準SMILES: COC(=O)c1c(O)cc(C)cc1O
InChIKey: RIJMQNGJNNAAQK-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: Methyl 2,6-dihydroxy-4-methylbenzoate
IUPAC: methyl 2,6-dihydroxy-4-methylbenzoate
現地名: 2,6-ジヒドロキシ-4-メチル安息香酸メチル
英語名: METHYL 2,6-DIHYDROXY-4-METHYLBENZOATE
分子式: C9H10O4
分子量: 182.17

名称と別名

Methyl 2,6-dihydroxy-4-methylbenzoate16846-10-9Methyl 2,6-dihydroxy-p-toluateDTXSID10168569RefChem:812978DTXCID5091060240-870-0Methyl 2,6-dihydroxy-4-methylbenzenecarboxylateBenzoic acid, 2,6-dihydroxy-4-methyl-, methyl esterMFCD00012063methyl 2,6-dihydroxy-4-methyl-benzoateEINECS 240-870-0

名称をさらに表示

2,6-ジヒドロキシ-4-メチル安息香酸メチル2,6-ジヒドロキシ-4-メチルベンゼンカルボン酸メチルMethyl 2,6-dihydroxy-4-methylbenzoate 98%METHYL 2,6-DIHYDROXY-4-METHYLBENZOATE, 9 8%Resorcylic acid,gamma, 4-methyl-,methyl ester

methyl orcinol carboxylate2,6-Dihydroxy-4-methylbenzoic acid methyl esterCHEMBL469646SCHEMBL1636307p-Orsellinic acid, methyl esterNSC37990NSC 37990NSC-37990

データベース識別子

CAS: 16846-10-9
PubChem CID: 85612
DTXSID: DTXSID10168569
ChEMBL: CHEMBL469646
EC Number: 240-870-0
Nikkaji: J150.064C

物性

構造計算による物性

XLogP: 2
極性表面積: 66.8 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 180

物理化学的性質

融点: 96 · 96-98 °C (lit.)
溶解性: 25 mg/mL · クロロホルム：可溶25mg/mL 無色透明
InChI: 1S/C9H10O4/c1-5-3-6(10)8(7(11)4-5)9(12)13-2/h3-4,10-11H,1-2H3
InChIKey: RIJMQNGJNNAAQK-UHFFFAOYSA-N
SMILES: COC(=O)c1c(O)cc(C)cc1O
LogP: 2.75 · 2.750 (est)

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.