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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:28 UTC

Update Date

2022-03-07 02:53:16 UTC

HMDB ID

HMDB0032204

Secondary Accession Numbers

HMDB32204

Metabolite Identification

Common Name

cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane

Description

cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane, also known as iso-butyl aldehyde propylene glycol acetal 1 or 1,3-dioxolane, 4-methyl-2-(1-methylethyl), cis, belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Dioxolane, 4-methyl-2-(1-methylethyl), cis	HMDB
1,3-Dioxolane, 4-methyl-2-(1-methylethyl), trans	HMDB
2-Isopropyl-4-methyl-1,3-dioxolane	HMDB
4-Methyl-2-(1-methylethyl)-1,3-dioxolane	HMDB
cis-2-Isopropyl-4-methyl-1,3-dioxolane	HMDB
Iso-butyl aldehyde propylene glycol acetal 1	HMDB
Iso-butyl aldehyde propylene glycol acetal 2	HMDB
Isobutyraldehyde, propylene glycol acetal	HMDB

Chemical Formula

C₇H₁₄O₂

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

IUPAC Name

4-methyl-2-(propan-2-yl)-1,3-dioxolane

Traditional Name

2-isopropyl-4-methyl-1,3-dioxolane

CAS Registry Number

67879-60-1

SMILES

CC(C)C1OCC(C)O1

InChI Identifier

InChI=1S/C7H14O2/c1-5(2)7-8-4-6(3)9-7/h5-7H,4H2,1-3H3

InChI Key

NWXXKKDLGZLEGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxolanes. These are organic compounds containing 1,3-dioxolane, an aliphatic five-member ring with two oxygen atoms in ring positions 1 and 3.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxolanes

Sub Class

1,3-dioxolanes

Direct Parent

1,3-dioxolanes

Alternative Parents

Substituents

Meta-dioxolane
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Odor

Winey

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032204)
Cytoplasm (HMDB: HMDB0032204)

Source

Endogenous

Endogenous (HMDB: HMDB0032204)

Exogenous

Food

Food (HMDB: HMDB0032204)

Exogenous (HMDB: HMDB0032204)

Process

Not Available

Role

Not Available

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	26.8 g/L	ALOGPS
logP	1.09	ALOGPS
logP	1.78	ChemAxon
logS	-0.69	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.04 m³·mol⁻¹	ChemAxon
Polarizability	15.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	129.338	31661259
DarkChem	[M-H]-	124.97	31661259
DeepCCS	[M+H]+	135.399	30932474
DeepCCS	[M-H]-	133.243	30932474
DeepCCS	[M-2H]-	169.261	30932474
DeepCCS	[M+Na]+	144.181	30932474
AllCCS	[M+H]+	129.1	32859911
AllCCS	[M+H-H2O]+	124.6	32859911
AllCCS	[M+NH4]+	133.3	32859911
AllCCS	[M+Na]+	134.5	32859911
AllCCS	[M-H]-	129.7	32859911
AllCCS	[M+Na-2H]-	132.1	32859911
AllCCS	[M+HCOO]-	134.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.33 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5861 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.82 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	29.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2046.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	581.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	200.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	361.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	132.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	587.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	696.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	157.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1200.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	426.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1337.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	386.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	384.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	511.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	505.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	32.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane	CC(C)C1OCC(C)O1	1020.1	Standard polar	33892256
cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane	CC(C)C1OCC(C)O1	830.2	Standard non polar	33892256
cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane	CC(C)C1OCC(C)O1	831.3	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 - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-23686ade132bec86e4c2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 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 - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Positive-QTOF	splash10-001i-3900000000-7baec956839321509154	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Positive-QTOF	splash10-001l-8900000000-aab7689b8dca3c6e36c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Positive-QTOF	splash10-052f-9000000000-853c54e49d1b88e2aabb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Negative-QTOF	splash10-004i-0900000000-9201a08926a67f1ea8d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Negative-QTOF	splash10-004i-9800000000-bcc8dfdbc8f97100c30c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Negative-QTOF	splash10-05fs-9000000000-026f9294e1bbc8490bad	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Negative-QTOF	splash10-004r-9800000000-c141e899c8f1bd0410b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Negative-QTOF	splash10-052r-9100000000-a714a6668b948209c80b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Negative-QTOF	splash10-0a4l-9000000000-650a617aeb79a5cda0c1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 10V, Positive-QTOF	splash10-0a4i-9000000000-fa99423871f563b92d7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 20V, Positive-QTOF	splash10-0596-9000000000-d9642e2cec92a9503b8f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane 40V, Positive-QTOF	splash10-052f-9000000000-d2bf38a2aaa98d335a4f	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

FDB009185

KNApSAcK ID

Not Available

Chemspider ID

88916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

98461

PDB ID

Not Available

ChEBI ID

Not Available

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 cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane (HMDB0032204)

MOL for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D MOL for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D SDF for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D-SDF for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

PDB for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D PDB for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

SMILES for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

INCHI for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

Structure for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

3D Structure for HMDB0032204 (cis- and trans-2-Isopropyl-4-methyl-1,3-dioxolane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra