2-メチル-2-(1-メチルプロピル)-1,3-プロパンジオール

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-

HCID 98076CAS 813-60-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC(C)C(C)(CO)CO
InChIKey: MSRXHJALEMAKGB-UHFFFAOYSA-N
分子式: C8H18O2
平均分子量: 146.23 g/mol
単同位体質量: 146.13067981

名称と識別子

優先名称: 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-
IUPAC: 2-butan-2-yl-2-methylpropane-1,3-diol
現地名: 2-メチル-2-(1-メチルプロピル)-1,3-プロパンジオール
英語名: 2-methyl-2-(1-methylpropyl)propane-1,3-diol
分子式: C8H18O2
分子量: 146.23

名称と別名

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-2-Methyl-2-(1-methylpropyl)propane-1,3-diol1,3-Propanediol, 2-sec-butyl-2-methyl-EINECS 212-387-5NSC 74471DTXSID30883585EC 212-387-5RefChem:415701DTXCID501021264212-387-5813-60-52-butan-2-yl-2-methylpropane-1,3-diol

名称をさらに表示

2-メチル-2-(1-メチルプロピル)-1,3-プロパンジオール2-メチル-2-sec-ブチル-1,3-プロパンジオール2-Methyl-2-sec-butyl-1,3-propanediol2-SEC-BUTYL-2-METHYL-1,3-PROPANEDIOL2-sec-butyl-2-methyl-propane-1,3-diol2-Methyl-2-(1-methylpropyl)propan-1,3-diol2-Methyl-2-(1-methylpropyl)-1,3-propanediol

2-(sec-Butyl)-2-methylpropane-1,3-diol2-(butan-2-yl)-2-methylpropane-1,3-diolNSC744711, 2-sec-butyl-2-methyl-SCHEMBL4528201, 2-methyl-2-(1-methylpropyl)-NSC-74471AKOS022504668

データベース識別子

CAS: 813-60-5
PubChem CID: 98076
DTXSID: DTXSID30883585
EC Number: 212-387-5
Nikkaji: J193.195D

物性

構造計算による物性

XLogP: 1.4
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 10
形式電荷: 0
複雑度: 87

物理化学的性質

融点: 53 °C · 53 °C
沸点: 92 · 92-97 °C(Press: 0.1 Torr)
比重(密度): 0.937 · 0.937±0.06 g/cm3(Predicted)
酸解離定数(Pka): 14.51 · 14.51±0.10(Predicted)
EPAの化学物質情報: 1 · 1,3-Propanediol, 2-methyl-2-(1-methylpropyl)- (813-60-5)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H318 (97.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H334 (95.1%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

P233, P260, P264+P265, P271, P280, P284, P304+P340, P305+P354+P338, P317, P342+P316, P403, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 2 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

Hazard Classes and CategoriesEye Dam. 1 (97.6%)；Resp. Sens. 1 (95.1%)

法規制情報

Regulatory InformationStatus: Active Update: 28-03-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11297

安全データ

tsca: TSCA listed

化学と産業

用途と製造

General Manufacturing Information1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-: ACTIVE

調製方法

製造方法2-methyl-2-(1-methylpropyl)propane-1,3-diol can be made via 2,3-dimethylbutanal by simultaneous aldol addition and Cannizzaro reaction with formaldehyde. The diol itself is not commercially available.