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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:01 UTC

Update Date

2022-03-07 02:53:22 UTC

HMDB ID

HMDB0032478

Secondary Accession Numbers

HMDB32478

Metabolite Identification

Common Name

Polypropylene glycol (m w 1,200-3,000)

Description

Polypropylene glycol (m w 1,200-3,000), also known as niax PPG or polyglycol type P1200, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on Polypropylene glycol (m w 1,200-3,000).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(2-Hydroxypropoxy)-1-propanol	HMDB
2-(2-Hydroxypropoxy)propanol	HMDB
alpha-Hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl))	HMDB
alpha-Hydro-omega-hydroxypoly(oxypropylene)	HMDB
Desmophen 360C	HMDB
Emkapyl	HMDB
Jeffox PPG 400	HMDB
Laprol 2002	HMDB
Laprol 702	HMDB
Lineartop e	HMDB
Methyloxirane homopolymer	HMDB
Napter e 8075	HMDB
Niax polyol PPG 4025	HMDB
Niax PPG	HMDB
Niax PPG 1025	HMDB
Niax PPG 3025	HMDB
Niax PPG 425	HMDB
Polyglycol p 400	HMDB
Polyglycol p-2000	HMDB
Polyglycol p-4000	HMDB
Polyglycol type P1200	HMDB
Polyglycol type P2000	HMDB
Polyglycol type P250	HMDB
Polyglycol type P3000	HMDB
Polyglycol type P400	HMDB
Polyglycol type P750	HMDB
Polyoxypropylene glycol	HMDB
Polypropylene glycol	HMDB
PPG?	HMDB
Voranol p 1010	HMDB

Chemical Formula

C₆H₁₄O₃

Average Molecular Weight

134.1736

Monoisotopic Molecular Weight

134.094294314

IUPAC Name

2-(2-hydroxypropoxy)propan-1-ol

Traditional Name

2-(2-hydroxypropoxy)propan-1-ol

CAS Registry Number

25322-69-4

SMILES

CC(O)COC(C)CO

InChI Identifier

InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

InChI Key

DUFKCOQISQKSAV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Substituents

Secondary alcohol
Ether
Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032478)
Cytoplasm (HMDB: HMDB0032478)

Source

Endogenous

Endogenous (HMDB: HMDB0032478)

Exogenous

Food

Food (HMDB: HMDB0032478)

Exogenous (HMDB: HMDB0032478)

Process

Not Available

Role

Industrial application

Food and nutrition

Food and nutrition (HMDB: HMDB0032478)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	409 g/L	ALOGPS
logP	-0.62	ALOGPS
logP	-0.42	ChemAxon
logS	0.48	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.43 m³·mol⁻¹	ChemAxon
Polarizability	14.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.382	31661259
DarkChem	[M-H]-	123.868	31661259
DeepCCS	[M+H]+	130.324	30932474
DeepCCS	[M-H]-	128.209	30932474
DeepCCS	[M-2H]-	164.107	30932474
DeepCCS	[M+Na]+	138.873	30932474
AllCCS	[M+H]+	133.6	32859911
AllCCS	[M+H-H2O]+	129.6	32859911
AllCCS	[M+NH4]+	137.3	32859911
AllCCS	[M+Na]+	138.4	32859911
AllCCS	[M-H]-	130.9	32859911
AllCCS	[M+Na-2H]-	133.8	32859911
AllCCS	[M+HCOO]-	137.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Polypropylene glycol (m w 1,200-3,000)	CC(O)COC(C)CO	1811.0	Standard polar	33892256
Polypropylene glycol (m w 1,200-3,000)	CC(O)COC(C)CO	1019.5	Standard non polar	33892256
Polypropylene glycol (m w 1,200-3,000)	CC(O)COC(C)CO	1038.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Polypropylene glycol (m w 1,200-3,000),1TMS,isomer #1	CC(CO)OCC(C)O[Si](C)(C)C	1167.8	Semi standard non polar	33892256
Polypropylene glycol (m w 1,200-3,000),1TMS,isomer #2	CC(O)COC(C)CO[Si](C)(C)C	1161.0	Semi standard non polar	33892256
Polypropylene glycol (m w 1,200-3,000),2TMS,isomer #1	CC(CO[Si](C)(C)C)OCC(C)O[Si](C)(C)C	1280.2	Semi standard non polar	33892256
Polypropylene glycol (m w 1,200-3,000),1TBDMS,isomer #1	CC(CO)OCC(C)O[Si](C)(C)C(C)(C)C	1392.1	Semi standard non polar	33892256
Polypropylene glycol (m w 1,200-3,000),1TBDMS,isomer #2	CC(O)COC(C)CO[Si](C)(C)C(C)(C)C	1372.1	Semi standard non polar	33892256
Polypropylene glycol (m w 1,200-3,000),2TBDMS,isomer #1	CC(CO[Si](C)(C)C(C)(C)C)OCC(C)O[Si](C)(C)C(C)(C)C	1687.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene glycol (m w 1,200-3,000) GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a70-9100000000-bf94f28a994577d6f515	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene glycol (m w 1,200-3,000) GC-MS (2 TMS) - 70eV, Positive	splash10-01c0-6910000000-294f6701c3d990b03445	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Polypropylene glycol (m w 1,200-3,000) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Positive-QTOF	splash10-000i-2900000000-c0e20014274806e734f4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Positive-QTOF	splash10-0ar9-9700000000-13619bfe5ab91349956d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Positive-QTOF	splash10-0a4i-9000000000-5d991f1ceed6f3476ba5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Negative-QTOF	splash10-001i-4900000000-906e294b83ccef492694	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Negative-QTOF	splash10-056r-9200000000-cac4431d2f2409574fa8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Negative-QTOF	splash10-0a4i-9000000000-2c2c30ae1d8fe1a2a4f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Positive-QTOF	splash10-0a4l-9000000000-1631fdbe7ddc7f5a97e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Positive-QTOF	splash10-052f-9000000000-7fe3155e0ab1cc813650	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Positive-QTOF	splash10-0006-9000000000-b1bbd4dceb047d4ce255	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 10V, Negative-QTOF	splash10-0a4i-9100000000-7fb076255884beb12f62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 20V, Negative-QTOF	splash10-052f-9000000000-78092d637fbc0a241efb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Polypropylene glycol (m w 1,200-3,000) 40V, Negative-QTOF	splash10-0006-9000000000-5df07163fb12a4d4e55c	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010110

KNApSAcK ID

Not Available

Chemspider ID

30467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

32881

PDB ID

Not Available

ChEBI ID

53262

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for Polypropylene glycol (m w 1,200-3,000) (HMDB0032478)

MOL for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

3D MOL for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

3D SDF for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

3D-SDF for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

PDB for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

3D PDB for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

SMILES for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

INCHI for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

Structure for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

3D Structure for HMDB0032478 (Polypropylene glycol (m w 1,200-3,000))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra