Pivalaldehyde (HCID 12417)

概要

2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.

名称と識別子

優先名称: Pivalaldehyde
IUPAC: 2,2-dimethylpropanal
現地名: ピバルアルデヒド
英語名: Pivaldehyde
分子式: C5H10O
分子量: 86.13

名称と別名

Trimethylacetaldehyde630-19-3PIVALALDEHYDEPivaldehyde2,2-DimethylpropanalNeopentanal2,2-DimethylpropionaldehydePivalic aldehydeNEOPENTALDEHYDESSC20260QWalpha,alpha-DimethylpropionaldehydeNSC-22043

名称をさらに表示

ピバルアルデヒドトリメチルアセトアルデヒド2,2-ジメチルプロパナール2,2-ジメチル-1-プロパノン2,2-ジメチルプロピオンアルデヒドネオペンタナールトリメチルアセトアルデヒド, 96%PALtert-Pentanal2,2-dimethyl-propanapropanal,2,2-dimethyl-LRIT1LRRC21

DTXSID2060888CHEBI:141557RefChem:174620DTXCID3043609211-134-6Propanal, 2,2-dimethyl-MFCD00006962tert-Valeraldehyde

データベース識別子

CAS: 630-19-3
PubChem CID: 12417
DTXSID: DTXSID2060888
ChEBI: CHEBI:141557
UNII: SSC20260QW
EC Number: 211-134-6
Nikkaji: J102.084F

物性

構造計算による物性

XLogP: 1.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 49.4

実験および物理化学的性質

Chemical ClassesOther Classes -> Aldehydes

SpringerMaterials PropertiesSchoenflies notation

Vapor Pressure71.2 [mmHg]

Physical DescriptionColorless liquid; [Merck Index] mp = 6 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 6 °C · 6 °C(lit.)
沸点: 74 °C730 · 74 °C730 mm Hg(lit.)
比重(密度): 0.793 g/mL · 0.793 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.378(lit.)
闪点: 4 °F · 4 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform, Ethyl Acetate (Slightly), Methanol (Slightly)
外見: 液体
色: 無色透明
比重: 0.793 · 0.793
水溶解度: 無視できる
BRN: 506060 · 506060
Henry's Law Constant: 4.1 · 4.1×10-2 mol/(m3Pa) at 25℃, Wang et al. (2017)
Dielectric constant: 9.05 · 9.0500000000000007
安定性: Air Sensitive, Volatile
InChI: 1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3
InChIKey: FJJYHTVHBVXEEQ-UHFFFAOYSA-N
SMILES: [H]C(=O)C(C)(C)C
CAS データベース: 630 · 630-19-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · Propanal, 2,2-dimethyl-(630-19-3)
EPAの化学物質情報: 2 · Propanal, 2,2-dimethyl- (630-19-3)

化学的性質

化学的特性Clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P271, P280, P302+P352, P303+P361+P353, P304+P340, P319, P321, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 66 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 25-09-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31679

Hazards SummaryAn irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

安全データ

F: 8
wgk: 3
tsca: TSCA listed
ridadr: UN 1989 3/PG 2
hs_code: 29121900
risk_code: 11-37/38-43
化審法: (2)-494
消防法: 危-4-1-II
hazard_code: F,Xi,F+
safety_code: 16-23-33-24
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

UsesUsed as a reagent in synthetic organic chemistry; [Merck Index]

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

応用分野 · 2 件

説明Trimethylacetaldehyde (also known as Pivaldehyde) is the trimethyl form of acetaldehyde. It is an aldehyde with a sterically bulky R group, the tertiary-butyl group being attached to the carbonyl, >C=O. It is a useful reagent in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. It is useful in streoselective synthesis application as well as in aldol condensation reactions. As a derivative of acetaldehyde, trimethyl acetaldehyde can be used for the production of acetate. It can also be used as the precursor for manufacturing of pyridine derivatives, pentaerythritol, and crotonaldehyde.

使用Commonly used building block in aldol condensation reactions.