Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:17:54 UTC

Update Date

2023-02-21 17:28:52 UTC

HMDB ID

HMDB0041605

Secondary Accession Numbers

HMDB41605

Metabolite Identification

Common Name

Propyleneglycol diacetate

Description

Propyleneglycol diacetate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Propyleneglycol diacetate is an acetic and fruity tasting compound. Based on a literature review very few articles have been published on Propyleneglycol diacetate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Propyleneglycol diacetic acid	Generator

Chemical Formula

C₇H₁₂O₄

Average Molecular Weight

160.169

Monoisotopic Molecular Weight

160.073558866

IUPAC Name

1-(acetyloxy)propan-2-yl acetate

Traditional Name

propylene glycol diacetate

CAS Registry Number

623-84-7

SMILES

CC(COC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C7H12O4/c1-5(11-7(3)9)4-10-6(2)8/h5H,4H2,1-3H3

InChI Key

MLHOXUWWKVQEJB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Dicarboxylic acid or derivatives
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0041605)
Cytoplasm (HMDB: HMDB0041605)

Source

Exogenous

Food

Food (HMDB: HMDB0041605)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041605)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	190.00 to 191.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	100000 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	0.575 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	32.5 g/L	ALOGPS
logP	0.77	ALOGPS
logP	0.09	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	37.28 m³·mol⁻¹	ChemAxon
Polarizability	16.15 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]+	137.598	31661259
DarkChem	[M-H]-	132.169	31661259
DeepCCS	[M+H]+	138.677	30932474
DeepCCS	[M-H]-	135.778	30932474
DeepCCS	[M-2H]-	172.964	30932474
DeepCCS	[M+Na]+	147.911	30932474
AllCCS	[M+H]+	137.2	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	141.8	32859911
AllCCS	[M-H]-	135.3	32859911
AllCCS	[M+Na-2H]-	137.5	32859911
AllCCS	[M+HCOO]-	139.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propyleneglycol diacetate	CC(COC(C)=O)OC(C)=O	1630.9	Standard polar	33892256
Propyleneglycol diacetate	CC(COC(C)=O)OC(C)=O	985.2	Standard non polar	33892256
Propyleneglycol diacetate	CC(COC(C)=O)OC(C)=O	1069.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Propyleneglycol diacetate EI-B (Non-derivatized)	splash10-0006-9000000000-9c9bfe824be08f2b0b28	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Propyleneglycol diacetate CI-B (Non-derivatized)	splash10-0udi-3900000000-b77b2b71ec78694c3e8d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Propyleneglycol diacetate EI-B (Non-derivatized)	splash10-0006-9000000000-9c9bfe824be08f2b0b28	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Propyleneglycol diacetate CI-B (Non-derivatized)	splash10-0udi-3900000000-b77b2b71ec78694c3e8d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyleneglycol diacetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-8fa07333edd6306dd7f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propyleneglycol diacetate 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 - Propyleneglycol diacetate 10V, Positive-QTOF	splash10-0ik9-3900000000-72b064c977b7b23cb5d0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Positive-QTOF	splash10-0udi-6900000000-3f2378574c904dd6a9be	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Positive-QTOF	splash10-0btc-9100000000-77f4dd047c880b68072c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Negative-QTOF	splash10-0a4i-9700000000-ffa0220c66c3052b7edf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Negative-QTOF	splash10-0a4i-9100000000-beb341c71a0c3163710a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Negative-QTOF	splash10-0a4i-9000000000-824a7e644dd84d2784c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Positive-QTOF	splash10-0f6x-9300000000-e255c85a690f64533672	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Positive-QTOF	splash10-052f-9100000000-ff720c3857c2e5bb3818	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Positive-QTOF	splash10-0006-9000000000-caed9a75541771790306	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 10V, Negative-QTOF	splash10-0a4i-9000000000-893b762a57fe003e1353	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 20V, Negative-QTOF	splash10-0a4i-9000000000-d34237c0843ecf1a2d92	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propyleneglycol diacetate 40V, Negative-QTOF	splash10-0a4i-9000000000-5df0206d43b275e2172f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB021760

KNApSAcK ID

Not Available

Chemspider ID

11698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12198

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1049731

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Propyleneglycol diacetate (HMDB0041605)

MOL for HMDB0041605 (Propyleneglycol diacetate)

3D MOL for HMDB0041605 (Propyleneglycol diacetate)

3D SDF for HMDB0041605 (Propyleneglycol diacetate)

3D-SDF for HMDB0041605 (Propyleneglycol diacetate)

PDB for HMDB0041605 (Propyleneglycol diacetate)

3D PDB for HMDB0041605 (Propyleneglycol diacetate)

SMILES for HMDB0041605 (Propyleneglycol diacetate)

INCHI for HMDB0041605 (Propyleneglycol diacetate)

Structure for HMDB0041605 (Propyleneglycol diacetate)

3D Structure for HMDB0041605 (Propyleneglycol diacetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra