CAS 630-19-3|2,2-Dimethylpropanal|Pivaldehyde|2,2-dimethylpropanal|pivalaldehyde|Trimethylacetaldehyde|pivalaldehyde|2,2-Dimethylpropanone|2,2-Dimethylpropanal|Neopentanal|2,2-Dimethylpropionaldehyd...

基本信息

化学结构

分子式

C₅H₁₀O

分子量

86.1323

精确质量

86.07316494

电荷

InChI

InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3

InChIKey

FJJYHTVHBVXEEQ-UHFFFAOYSA-N

Canonic Smiles

O=CC(C)(C)C

Isomeric Smiles

O=CC(C)(C)C

计算属性

JChem

LogD (pH = 7.4)

1.42

LogD (pH = 5.5)

1.42

Log P

1.42

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

-7.08

极化表面积

17.07

极化性

10.04

摩尔折射率

25.42

LOG S

-0.30

数据来源

名称和标识

IUPAC传统名

pivalaldehyde pivaldehyde

IUPAC标准名

2,2-dimethylpropanal

别名

2,2-DimethylpropanalTrimethylacetaldehydePivaldehydepivalaldehyde2,2-DimethylpropanoneNeopentanal2,2-Dimethylpropionaldehyde2,2-DimethylpropanalPivalic AldehydeNeopentaldehydeNSC 22043Trimethylacetaldehyde三甲基乙醛特戊醛三甲基乙醛PivalaldehydePivalaldehyde特戊醛TRIMETHYLACETALDEHYDE2,2-dimethylpropanal2,2-dimethylpropionaldehydepivaldehydetrimethylacetaldehyde2,2-dimethylpropanal

名称和标识

数据登录号

CAS号

630-19-3

MDL号

MFCD00006962

PubChem SID

248873632490041816207272785341227

EC号

Beilstein号

PubChem CID

ACToR数据库

BRENDA数据库

1.2.1.84.1.2.461.2.1.34.1.2.474.1.2.101.2.1.47

BRENDA Ligand数据库

344642171711149

SABIO-RK数据库

1081515350

维基百科标题

Pivaldehyde

PubMed文献链接

156690411662612411716708

BKMS React数据库

NMRShiftDB数据库

SureChEMBL数据库

专利号

Reaxys Registry

CompTox数据库

CHEBI ID

MetaCyc数据库

数据登录号

化合物性质

分子相关蛋白质

暂无数据

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分子图谱

暂无数据

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描述信息

MP Biomedicals

02157067

Light yellow
1 ml = approx. 0.78 g

Sigma Aldrich

T71501

Application
用于研究醛与 TMS-CN 和手性钒(V)-salen 络合物的不对称氰化。
羟醛缩合反应中常用的结构单元。
包装
5, 25, 100 mL in glass bottle

ChEBI

CHEBI:141557

A member of the class of propanals that is propanal substituted by two methyl groups at position 2.

描述信息

参考文献

PubChem文献

数据源提供

• Derivatizing agent for amino acids, forming oxazolidinones as volatile derivatives for GC: Anal. Biochem., 49, 442 (1972); Aust. J. Biol. Sci., 26, 831 (1973).

• The imine formed with ethylamine has been used to convert aryl chlorides to the hindered tertiary amides: N-ethyl-N-(1-methoxy-2,2-dimethylpropyl)benzamides, which can be ortho metallated cleanly at higher temperatures than other amide systems: J. Org. Chem., 60, 8417 (1995).

• Promotes the epoxidation of alkenes with molecular oxygen: Tetrahedron Lett., 33, 6827 (1992).

• For use in the protection of asparagine as a tetrahydropyrimidinone derivative, see: Org. Synth.Coll., 9, 17 (1998). For use of this system in ɑ-alkylation of (S)-asparagine with self-regeneration of the stereogenic center, see: J. Org. Chem., 63, 4706 (1998).

• For formation of the fused pyrrolidino-oxazolidinone from L-proline, catalyzed by trifluoroacetic acid, and use of the product in a synthesis of ɑ-branched amino acids, see: Org. Synth.Coll., 9, 626 (1998):

参考文献

生物活性

PubChem BioAssay

生物活性

名称和标识

IUPAC传统名

pivalaldehyde pivaldehyde

IUPAC标准名

2,2-dimethylpropanal

别名

数据登录号

CAS号

630-19-3

MDL号

MFCD00006962

PubChem SID

248873632490041816207272785341227

EC号

Beilstein号

PubChem CID

ACToR数据库

BRENDA数据库

1.2.1.84.1.2.461.2.1.34.1.2.474.1.2.101.2.1.47

BRENDA Ligand数据库

344642171711149

SABIO-RK数据库

1081515350

维基百科标题

Pivaldehyde

PubMed文献链接

156690411662612411716708

BKMS React数据库

NMRShiftDB数据库

SureChEMBL数据库

专利号

Reaxys Registry

CompTox数据库

CHEBI ID

MetaCyc数据库

描述信息

Light yellow
1 ml = approx. 0.78 g

Sigma Aldrich

T71501

Application
用于研究醛与 TMS-CN 和手性钒(V)-salen 络合物的不对称氰化。
羟醛缩合反应中常用的结构单元。
包装
5, 25, 100 mL in glass bottle

ChEBI

CHEBI:141557

A member of the class of propanals that is propanal substituted by two methyl groups at position 2.

参考文献

PubChem文献

数据源提供

• Derivatizing agent for amino acids, forming oxazolidinones as volatile derivatives for GC: Anal. Biochem., 49, 442 (1972); Aust. J. Biol. Sci., 26, 831 (1973).

• Promotes the epoxidation of alkenes with molecular oxygen: Tetrahedron Lett., 33, 6827 (1992).

生物活性

PubChem BioAssay

化合物性质

化合物信息

ID:85611