5-Methoxy-3,3-dimethyl-5-oxopentanoic acid

HCID 547897CAS 27151-66-2

基本情報

標準SMILES: COC(=O)CC(C)(C)CC(=O)O
InChIKey: NXCIJRYHLFBLML-UHFFFAOYSA-N
分子式: C8H14O4
平均分子量: 174.19 g/mol

名称と識別子

優先名称: 5-Methoxy-3,3-dimethyl-5-oxopentanoic acid
IUPAC: 5-methoxy-3,3-dimethyl-5-oxopentanoic acid

名称と別名

5-Methoxy-3,3-dimethyl-5-oxopentanoic acid27151-66-2RefChem:536678868-667-8MFCD20638266Pentanedioic acid, 3,3-dimethyl-, monomethyl esterSCHEMBL162441SCHEMBL59566941-Methyl 3,3-dimethylpentanedioateCBA15166AKOS022638846AT23156

名称をさらに表示

DA-07468SY1469535-Methoxy-3,3-dimethyl-5-oxopentanoicacidCS-02249383,3-dimethylpentanedioic acid monomethyl ester5-methoxy-3,3-dimethyl-5-oxo-pentanoic acid5-Methoxy-3,3-dimethyl-5-oxopentanoic acid #EN300-121879

データベース識別子

CAS: 27151-66-2
PubChem CID: 547897
EC Number: 868-667-8
Nikkaji: J2.066.094E

物性

構造計算による物性

XLogP: 0.7
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 5
重原子数: 12
形式電荷: 0
複雑度: 183

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)