2,2-ジメチル-3-ヒドロキシプロパナール

3-Hydroxy-2,2-dimethylpropionaldehyde

HCID 11699CAS 31091-91-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C=O)CO
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
分子式: C5H10O2
平均分子量: 102.13 g/mol
単同位体質量: 102.06807956

名称と識別子

優先名称: 3-Hydroxy-2,2-dimethylpropionaldehyde
IUPAC: 3-hydroxy-2,2-dimethylpropanal
現地名: 2,2-ジメチル-3-ヒドロキシプロパナール
英語名: 3-Hydroxy-2,2-dimethylpropanal
分子式: C5H10O2
分子量: 102.13

名称と別名

3-Hydroxy-2,2-dimethylpropanalHydroxypivaldehydeHydroxypivalaldehydePropanal, 3-hydroxy-2,2-dimethyl-2,2-Dimethyl-3-hydroxypropanal2-(Hyroxymethyl)-2-methylpropanalHSDB 5711UNII-6DK0IR9LLREINECS 209-895-42,2-Dimethyl-beta-hydroxypropionaldehydePropionaldehyde, 3-hydroxy-2,2-dimethyl-2-(Hydroxymethyl)isobutyraldehyde

名称をさらに表示

2,2-ジメチル-3-ヒドロキシプロピオンアルデヒド3-ヒドロキシ-2,2-ジメチルプロパナール2,2-ジメチルヒドラクリルアルデヒド2,2-ジメチル-3-ヒドロキシプロパナールヒドロキシピバルデヒドヒドロキシピバルアルデヒドペンタルドールペンタアルドール2,2-Dimethyl-3-hydroxypropionaldehydepentaaldol3-HydroxypivalaldehydepentaldolMainlydiscontinueddimerHydroxytrimethylacetaldehyde3-Hydroxy-2,2-dimethylpropal

3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDEPropanal, 2,2-dimethyl-3-hydroxy-DTXSID90272312-(HYDROXYMETHYL)-2-METHYLPROPANAL3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDE [HSDB]3HydroxypivalaldehydeRefChem:940912,2Dimethyl3hydroxypropanal

データベース識別子

CAS: 31091-91-5、597-31-9
PubChem CID: 11699
DTXSID: DTXSID9027231
UNII: 6DK0IR9LLR
EC Number: 209-895-4
Nikkaji: J24.168G

物性

構造計算による物性

XLogP: -0.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 7
形式電荷: 0
複雑度: 66.5

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

Physical DescriptionLiquid; mp = 30-33 deg C; [MSDSonline]

物理化学的性質

融点: 30 · 30-33 °C
沸点: 131.45 °C · 131.45°C (rough estimate)
比重(密度): 0.9571 · 0.9571 (rough estimate)
屈折率: 1.5 · 1.5000 (estimate)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
溶解性: クロロホルム（微量）、DMSO、メタノール（微量）、水（微量）
外見: 個体
酸解離定数(Pka): 14.25 · 14.25±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
SMILES: C(=O)C(C)(C)CO
NISTの化学物質情報: 2 · 2,2-Dimethyl-3-hydroxypropionaldehyde(597-31-9)
EPAの化学物質情報: 3 · Propanal, 3-hydroxy-2,2-dimethyl- (597-31-9)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazards SummaryCauses general anesthesia in lethal-dose studies of rats (oral and intraperitoneal routes); [RTECS] An eye irritant; [MSDSonline]

Hazard Classes and CategoriesEye Irrit. 2A (97.7%)

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

安全データ

tsca: TSCA listed
hs_code: 2912490090
有毒物質データの: 597-31-9(Hazardous Substances Data)

化学と産業

用途と製造

Uses · 2 件

Used as a captive chemical intermediate; [HSDB]

CAPTIVE CHEM INT (POSSIBLY IN PRODN OF NEOPENTYL GLYCOL)

U.S. Exports · 2 件

(1979) No Data

(1981) No Data

U.S. Imports · 2 件

(1979) No Data

(1981) No Data

U.S. Production · 2 件

(1977) AT LEAST 4.5X10+9 G (CAPTIVE PRODN)

(1981) No Data

Methods of ManufacturingALDOL CONDENSATION OF ISOBUTYRALDEHYDE WITH FORMALDEHYDE

General Manufacturing InformationPropanal, 3-hydroxy-2,2-dimethyl-: ACTIVE

応用分野

使用3-Hydroxy-2,2-dimethylpropanal is used to prepare 4,1-benzoxazepines as squalene synthase inhibitors and their inhibition of cholesterol synthesis. It is also used to prepare chiral cyanohydrins.