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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:36 UTC

Update Date

2023-02-21 17:21:05 UTC

HMDB ID

HMDB0031644

Secondary Accession Numbers

HMDB31644

Metabolite Identification

Common Name

1,1-Diethoxyethane

Description

1,1-Diethoxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Diethoxyethane is a sweet, cream, and earthy tasting compound. 1,1-Diethoxyethane has been detected, but not quantified in, several different foods, such as apples (Malus pumila), garden onions (Allium cepa), grape wine, and prickly pears (Opuntia). This could make 1,1-diethoxyethane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Diethoxyethane.

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, 1-Diethoxyethane	HMDB
1,1-Diaethoxy-aethan	HMDB
1,1-Diethoxy-ethaan	HMDB
1,1-Diethoxy-ethane	HMDB
1,1-Diethoxyacetal	HMDB
1,1-Dietossietano	HMDB
Acetaal	HMDB
Acetal	HMDB
Acetal (acetaldehyde diethyl acetal)	HMDB
Acetal diethylique	HMDB
Acetal homopolymer resin	HMDB
Acetal resin	HMDB
Acetaldehyde diethyl acetal	HMDB
Acetaldehyde ethyl acetal	HMDB
Acetaldehyde, diethyl acetal	HMDB
Acetale	HMDB
Aceton NS	HMDB
Acetron GP	HMDB
AT-20GF	HMDB
cadco Acetal	HMDB
Capsicum annuum L	HMDB
CH3CH(OC2H5)2	HMDB
Delrin 100	HMDB
Delrin 100af, 500af	HMDB
Delrin 100ST	HMDB
Delrin 107	HMDB
Delrin 150Sa	HMDB
Delrin 500	HMDB
Delrin 500T	HMDB
Delrin 507	HMDB
Delrin 550Sa	HMDB
Delrin 570	HMDB
Delrin 900	HMDB
Delrin af blend	HMDB
Diaethylacetal	HMDB
Diethoxy-1,1-ethane	HMDB
Diethoxy-ethane	HMDB
Diethyl acetal	HMDB
Diethylacetal	HMDB
Electrafil J-80/cf/10/tf/10	HMDB
Ethane, 1,1-diethoxy-, homopolymer	HMDB
Ethylidene diethyl ether	HMDB
Ethylidenediethyl ether	HMDB
Ethylidine diethyl ether	HMDB
FEMA 2002	HMDB
Polyacetal	HMDB
Thermocomp KB-1008	HMDB
1,1- Diethoxyethane	MeSH

Chemical Formula

C₆H₁₄O₂

Average Molecular Weight

118.1742

Monoisotopic Molecular Weight

118.099379692

IUPAC Name

1,1-diethoxyethane

Traditional Name

1,1-diethoxyethane

CAS Registry Number

105-57-7

SMILES

CCOC(C)OCC

InChI Identifier

InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

InChI Key

DHKHKXVYLBGOIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031644)
Cytoplasm (HMDB: HMDB0031644)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031644)

Source

Endogenous

Endogenous (HMDB: HMDB0031644)

Plant

Plant (HMDB: HMDB0031644)

Exogenous

Food

Food (HMDB: HMDB0031644)

Beverage

Fermented beverage

Grape wine (FooDB: FOOD00612)

Fruit

Pome

Apple (FooDB: FOOD00105)

Tropical fruit

Prickly pear (FooDB: FOOD00440)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031644)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-100 °C	Not Available
Boiling Point	102.00 to 104.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	44 mg/mL at 25 °C	Not Available
LogP	0.84	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	27.4 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.13	ChemAxon
logS	-0.64	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	4	ChemAxon
Refractivity	33.2 m³·mol⁻¹	ChemAxon
Polarizability	14.11 Å³	ChemAxon
Number of Rings	0	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]+	124.54	31661259
DarkChem	[M-H]-	121.509	31661259
DeepCCS	[M+H]+	132.095	30932474
DeepCCS	[M-H]-	130.008	30932474
DeepCCS	[M-2H]-	165.548	30932474
DeepCCS	[M+Na]+	140.271	30932474
AllCCS	[M+H]+	129.8	32859911
AllCCS	[M+H-H2O]+	125.7	32859911
AllCCS	[M+NH4]+	133.7	32859911
AllCCS	[M+Na]+	134.8	32859911
AllCCS	[M-H]-	130.6	32859911
AllCCS	[M+Na-2H]-	134.1	32859911
AllCCS	[M+HCOO]-	138.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Diethoxyethane	CCOC(C)OCC	873.5	Standard polar	33892256
1,1-Diethoxyethane	CCOC(C)OCC	705.9	Standard non polar	33892256
1,1-Diethoxyethane	CCOC(C)OCC	724.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,1-Diethoxyethane EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxyethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9000000000-7a533ffac0916e855eb5	2016-09-22	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Diethoxyethane 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 - 1,1-Diethoxyethane 10V, Negative-QTOF	splash10-014i-4900000000-5a42c2c1f496d2219a26	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Negative-QTOF	splash10-014i-9800000000-6c9f047b6866d8a9ae27	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Negative-QTOF	splash10-006w-9000000000-bce62bdca4639d7f46fb	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Negative-QTOF	splash10-05g0-9000000000-c392373f19f1f0fd2663	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Negative-QTOF	splash10-00di-9000000000-381aa0538e4050537029	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Negative-QTOF	splash10-01ow-9000000000-e757966e0d247425da5e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Positive-QTOF	splash10-014i-4900000000-d7c42e9c498c7007c294	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Positive-QTOF	splash10-00r2-9200000000-1151fc8fea5c70a334d1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Positive-QTOF	splash10-002b-9000000000-445a84c0043f25b98c3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 10V, Positive-QTOF	splash10-006t-9000000000-5aaa9d672f0bdef6d0b8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 20V, Positive-QTOF	splash10-00dj-9000000000-35a559d5879fc02b84eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Diethoxyethane 40V, Positive-QTOF	splash10-00dj-9000000000-c9b53242c3f4210a2f3a	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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

FDB008296

KNApSAcK ID

C00050423

Chemspider ID

13835836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

1,1-Diethoxyethane

METLIN ID

Not Available

PubChem Compound

7765

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019481

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Cortes MB, Moreno JJ, Zea L, Moyano L, Medina M: Response of the aroma fraction in sherry wines subjected to accelerated biological aging. J Agric Food Chem. 1999 Aug;47(8):3297-302. [PubMed:10552649 ]
Bini R, Chiappe C, Marchetti F, Pampaloni G, Zacchini S: Structures and unusual rearrangements of coordination adducts of MX(5) (M = Nb, Ta; X = F, Cl) with simple diethers. A crystallographic, spectroscopic, and computational study. Inorg Chem. 2010 Jan 4;49(1):339-51. doi: 10.1021/ic9020806. [PubMed:19961145 ]
Pluth MD, Bergman RG, Raymond KN: The acid hydrolysis mechanism of acetals catalyzed by a supramolecular assembly in basic solution. J Org Chem. 2009 Jan 2;74(1):58-63. doi: 10.1021/jo802131v. [PubMed:19113901 ]
Perestrelo R, Barros AS, Camara JS, Rocha SM: In-depth search focused on furans, lactones, volatile phenols, and acetals as potential age markers of Madeira wines by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry combined with solid phase microextraction. J Agric Food Chem. 2011 Apr 13;59(7):3186-204. doi: 10.1021/jf104219t. Epub 2011 Mar 4. [PubMed:21375340 ]
Caruso R, Scordino M, Traulo P, Gagliano G: Determination of volatile compounds in wine by gas chromatography-flame ionization detection: comparison between the U.S. Environmental Protection Agency 3sigma approach and Hubaux-Vos calculation of detection limits using ordinary and bivariate least squares. J AOAC Int. 2012 Mar-Apr;95(2):459-71. [PubMed:22649934 ]
Kelly J, Chapman S, Brereton P, Bertrand A, Guillou C, Wittkowski R: Gas chromatographic determination of volatile congeners in spirit drinks: interlaboratory study. J AOAC Int. 1999 Nov-Dec;82(6):1375-88. [PubMed:10589492 ]
Tsuzuki W, Ue A, Nagao A: Polar organic solvent added to an aqueous solution changes hydrolytic property of lipase. Biosci Biotechnol Biochem. 2003 Aug;67(8):1660-6. [PubMed:12951497 ]
Shi XY, He KB, Zhang J, Ge YS, Tan JW: [Effects of oxygenated fuels on emissions and carbon composition of fine particles from diesel engine]. Huan Jing Ke Xue. 2009 Jun 15;30(6):1561-6. [PubMed:19662831 ]
Peinado RA, Moreno JJ, Maestre O, Ortega JM, Medina M, Mauricio JC: Gluconic acid consumption in wines by Schizosaccharomyces pombe and its effect on the concentrations of major volatile compounds and polyols. J Agric Food Chem. 2004 Feb 11;52(3):493-7. [PubMed:14759138 ]
Peinado RA, Moreno JA, Munoz D, Medina M, Moreno J: Gas chromatographic quantification of major volatile compounds and polyols in wine by direct injection. J Agric Food Chem. 2004 Oct 20;52(21):6389-93. [PubMed:15478997 ]
El-Zayat WA, El-Sayed WA, Abdel-Rahman AA: Anti-hepatitis B virus activity of new pyrimidine and adenine peptide nucleic acid analogues. Z Naturforsch C. 2009 Jan-Feb;64(1-2):6-10. [PubMed:19323259 ]
Liu H, Iglesia E: Selective oxidation of methanol and ethanol on supported ruthenium oxide clusters at low temperatures. J Phys Chem B. 2005 Feb 17;109(6):2155-63. [PubMed:16851207 ]
Ceppatelli M, Fanetti S, Citroni M, Bini R: Photoinduced reactivity of liquid ethanol at high pressure. J Phys Chem B. 2010 Dec 2;114(47):15437-44. doi: 10.1021/jp106516t. Epub 2010 Nov 5. [PubMed:21053928 ]
Fan W, Qian MC: Headspace solid phase microextraction and gas chromatography-olfactometry dilution analysis of young and aged Chinese "Yanghe Daqu" liquors. J Agric Food Chem. 2005 Oct 5;53(20):7931-8. [PubMed:16190652 ]
Marchetti F, Pampaloni G, Zacchini S: From 1,2-dialkoxyalkanes to 1,4-dioxanes. A transformation mediated by NbCl(5)via multiple C-O bond cleavage at room temperature. Chem Commun (Camb). 2008 Aug 21;(31):3651-3. doi: 10.1039/b804432e. Epub 2008 Jun 9. [PubMed:18665288 ]
Moyano L, Zea L, Moreno J, Medina M: Analytical study of aromatic series in sherry wines subjected to biological aging. J Agric Food Chem. 2002 Dec 4;50(25):7356-61. [PubMed:12452658 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,1-Diethoxyethane (HMDB0031644)

MOL for HMDB0031644 (1,1-Diethoxyethane)

3D MOL for HMDB0031644 (1,1-Diethoxyethane)

3D SDF for HMDB0031644 (1,1-Diethoxyethane)

3D-SDF for HMDB0031644 (1,1-Diethoxyethane)

PDB for HMDB0031644 (1,1-Diethoxyethane)

3D PDB for HMDB0031644 (1,1-Diethoxyethane)

SMILES for HMDB0031644 (1,1-Diethoxyethane)

INCHI for HMDB0031644 (1,1-Diethoxyethane)

Structure for HMDB0031644 (1,1-Diethoxyethane)

3D Structure for HMDB0031644 (1,1-Diethoxyethane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra