CAS 504-63-2|propane-1,3-diol|propane-1,3-diol|1,3-Propandiol|1,3-PROPANEDIOL, CERTIFIED GRADE|1,3-propandiol|1,3-Propanediol|Trimethylene glycol|1,3-丙二醇|丙二醇|Bio-PDO|PG|1,3-二羟基丙烷|1,3-Prop...

基本信息

化学结构

分子式

C₃H₈O₂

分子量

76.09442

精确质量

76.0524295

电荷

0

InChI

InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

InChIKey

YPFDHNVEDLHUCE-UHFFFAOYSA-N

Canonic Smiles

OCCCO

Isomeric Smiles

OCCCO

计算属性

JChem

LogD (pH = 7.4)

-1.15

LogD (pH = 5.5)

-1.15

Log P

-1.15

可自由旋转的化学键

2

质子供体

2

质子受体

2

里宾斯基五规则

true

Acid pKa

15.60

极化表面积

40.46

极化性

8.15

摩尔折射率

19.42

LOG S

1.06

数据来源

学术数据

产品目录

数据来源

名称和标识

IUPAC标准名

propane-1,3-diol

IUPAC传统名

propane-1,3-diol 1,3-propandiol propanediol

别名

1,3-Propandiol1,3-PROPANEDIOL, CERTIFIED GRADE1,3-PropanediolTrimethylene glycol1,3-丙二醇丙二醇PGBio-PDO1,3-Dihydroxypropane1,3-Propanediol1,3-二羟基丙烷HOCH2CH2CH2OH1,3-PROPANDIOLomega-propanediol(HOCH2)2CH2beta-propylene glycol1,3-dihydroxypropane1,3-propylene glycolHO(CH2)3OH1,3-propylenediolCH2(CH2OH)2propane-1,3-diolTrimethylene glycol2-(hydroxymethyl)ethanolpropane-1,3-diol2-deoxyglycerolPropane-1,3-diol1,3-Propanediol

名称和标识

数据登录号

Beilstein号

CAS号

EC号

MDL号

PubChem SID

248779902489858346508942248878971609659418145006

PubChem CID

医学主题词(MeSH)

KEGG ID

CHEMBL

默克索引号

CHEBI ID

16109CHEBI:8471CHEBI:44868CHEBI:14902CHEBI:26286CHEBI:16109

Chemspider ID

DrugBank ID

美国药典/FDA物质标识码

维基百科标题

BRENDA数据库

1.1.1.62.7.1.301.1.1.2454.6.1.11.17.99.31.1.2.B31.1.1.753.8.1.51.1.1.711.1.1.1923.2.1.521.1.1.2021.1.5.51.1.1.2443.4.21.221.1.1.11.1.3.B41.1.2.91.1.1.43.1.1.21.1.1.2

BKMS React数据库

901299084991291

UniProt数据库

Q59477Q8GR64P45513P81747Q4W6G0A8R3S4

GeneOntology数据库

GO:0019589

SABIO-RK数据库

7259295514274

NMRShiftDB数据库

10016663

PubMed文献链接

160200431743966610531640

CompTox数据库

DTXSID8041246

MetaboLights数据库

MTBLS873MTBLS8MTBLS392MTBLS662MTBLS201MTBLS682MTBLS393MTBLS406

Golm数据库

9e37afc4-d0bb-4d29-93c3-360db531b0c5e8e412bc-6e1c-4530-b0b7-9db9b8eea603

MetaCyc数据库

BRENDA Ligand数据库

Rhea数据库

PDBeChem数据库

Reaxys Registry

EnzymePortal数据库

IntEnz数据库

SureChEMBL数据库

ACToR数据库

数据登录号

化合物性质

理化性质

化合物性质

分子相关蛋白质

分子图谱

暂无数据

点击上传数据

描述信息

DrugBank

DB02774

Drug information: experimental

MP Biomedicals

02151954

(Trimethylene glycol) Purity: ~98% 1ml = 1.05g Reagent for the synthesis of γ-keto aldehydes and ketones.

Wikipedia

1,3-Propanediol

Sigma Aldrich

533734

包装
1 kg in poly bottle
Application
关于用途，请参见 P5040-4

P50404

Application
薄膜制备溶剂。1乙烯基环氧化物的合成单体2，用于环氧化物开环反应3和聚合反应的试剂。4用于天然产物合成的试剂。5
包装
100, 500 g in poly bottle

ChEBI

CHEBI:16109

The simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze.

描述信息

参考文献

PubChem文献

数据源提供

• Used for protection of carbonyl groups as their acetals (1,3-dioxane) derivatives, in the presence of a catalyst, e.g. TsOH: J. Chem. Soc. (C), 244 (1962), pyridine hydrochloride: Bull. Soc. Chim. Fr., 2287 (1972), or Amberlyst. 15: J. Chem. Soc. Perkin 1, 158 (1979). Comparative studies have indicated that formation of acetals from this diol is slower than for ethylene glycol, as is acid catalyzed hydrolysis of the resulting 1,3-dioxanes of aldehydes in comparison with the 1,3-dioxolanes, whereas for ketones the reverse applies: J. Am. Chem. Soc., 80, 6350 (1958); 90, 1249, 1253 (1968). For a review of the preparation of acetals, see: Synthesis, 501 (1981). Conditions have been described for the protection of acrolein using anhydrous HBr in dichloromethane: Org. Synth. Coll., 7, 59 (1990). For use in the preparation of the cyclic acetal of cyclopropenone, see: Org. Synth. Coll., 8, 173 (1993). The product behaves as a 1,3-dipole in cycloaddition reactions, see Benzylidenemalononitrile, L02426.

参考文献

生物活性

PubChem BioAssay

生物活性

化合物信息

ID:2491