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...

General Information

Structure

Molecular Formula

C₃H₈O₂

Molecular Mass

76.09442

Exact Mass

76.0524295

Charge

InChI

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

InChIKey

YPFDHNVEDLHUCE-UHFFFAOYSA-N

Canonic Smiles

OCCCO

Isomeric Smiles

OCCCO

Calculated Properties

JChem

LogD (pH = 7.4)

-1.15

LogD (pH = 5.5)

-1.15

Log P

-1.15

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

15.60

Polar Surface Area

40.46

Polarizability

8.15

Molar Refractivity

19.42

LOG S

1.06

Data Source

Names and Identifiers

IUPAC Traditional name

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

IUPAC name

propane-1,3-diol

Synonyms

1,3-Propandiol1,3-PROPANEDIOL, CERTIFIED GRADE1,3-PropanediolTrimethylene glycol1,3-丙二醇丙二醇Bio-PDOPG1,3-二羟基丙烷1,3-Propanediol1,3-Dihydroxypropanebeta-propylene glycolHO(CH2)3OH1,3-propylenediol1,3-PROPANDIOL1,3-dihydroxypropane(HOCH2)2CH21,3-propylene glycolHOCH2CH2CH2OHomega-propanediolPropane-1,3-diolCH2(CH2OH)2Trimethylene glycol2-(hydroxymethyl)ethanolpropane-1,3-diol1,3-Propanediolpropane-1,3-diol2-deoxyglycerol

Names and Identifiers

Registration numbers

Beilstein Number

CAS Number

EC Number

MDL Number

PubChem SID

248779902489858346508942248878971609659418145006

PubChem CID

MeSH Name

CHEMBL

KEGG ID

Merck Index

CHEBI ID

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

Chemspider ID

13839553

Unique Ingredient Identifier

5965N8W85T

DrugBank ID

DB02774

Wikipedia Title

1,3-Propanediol

Protein Data Bank

2o2i4y886h8v3l8q2ymt4xz96ohg6ydj6buo6h8x6ydm6ktv1d075ok06jb07c0t

SABIO-RK Database

1427472592955

UniProt Database

Q4W6G0A8R3S4Q59477Q8GR64P45513P81747

Patent number

US2003082756EP1336609EP1225172WO2006040625EP1346979US2006019979US2003180804US2003162830WO2005016901WO2006034091WO2005007678WO2006099058WO2006020234US2005288256

Golm Database

e8e412bc-6e1c-4530-b0b7-9db9b8eea6039e37afc4-d0bb-4d29-93c3-360db531b0c5

BRENDA Database

1.1.1.11.1.2.91.1.3.B42.7.1.301.17.99.33.2.1.521.1.1.1921.1.1.21.1.1.41.1.1.61.1.2.B31.1.1.751.1.1.2444.6.1.13.8.1.5

MetaboLights Database

MTBLS406MTBLS201MTBLS682MTBLS873MTBLS662MTBLS392MTBLS8MTBLS393

BKMS React Database

901299084991291

PDBeChem Database

PDO

ACToR Database

504-63-2

BRENDA Ligand Database

901299129190849

GeneOntology Database

Rhea Database

SureChEMBL Database

IntEnz Database

MetaCyc Database

PubMed Citation Links

160200431743966610531640

EnzymePortal Database

Reaxys Registry

NMRShiftDB Database

CompTox Database

Registration numbers

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

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

Packaging
1 kg in poly bottle
Application
For applications, see P5040-4

P50404

Application
Solvent for thin film preparations.1 Vinyl epoxide synthon2 and reagent for epoxide ring-opening3 and polymerization reactions.4 Reagent for natural product syntheses.5
Packaging
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.

Molecule Details

References

PubChem Literature

From Data Sources

• 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.