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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:11 UTC

Update Date

2023-02-21 17:19:54 UTC

HMDB ID

HMDB0031132

Secondary Accession Numbers

HMDB31132

Metabolite Identification

Common Name

3,4-Dihydroxyphenylacetone

Description

3,4-Dihydroxyphenylacetone is found in animal foods. 3,4-Dihydroxyphenylacetone is a component of wood smokes, present in smoked meats. Metabolite of 2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid BDS26-B and N,a-Dimethyl-3,4-(methylenedioxy)phenethylamine NCZ31-D

Structure

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

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2    8                                                       
CONECT    4    6    7                                                       
CONECT    5    7    9                                                       
CONECT    6    1    4   10                                                  
CONECT    7    2    4    5                                                  
CONECT    8    3    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
DHP-Acetone	MeSH
1-(3,4-Dihydroxyphenyl)-2-propanone	HMDB
3,4-Dihydroxyphenylacetone	MeSH

Chemical Formula

C₉H₁₀O₃

Average Molecular Weight

166.1739

Monoisotopic Molecular Weight

166.062994186

IUPAC Name

1-(3,4-dihydroxyphenyl)propan-2-one

Traditional Name

1-(3,4-dihydroxyphenyl)propan-2-one

CAS Registry Number

2503-44-8

SMILES

CC(=O)CC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C9H10O3/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5,11-12H,4H2,1H3

InChI Key

JQXBETDGCMQLMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0031132)

Organ

Liver (HMDB: HMDB0031132)
Kidney (HMDB: HMDB0031132)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031132)

Cellular substructure

Extracellular (HMDB: HMDB0031132)
Cytoplasm (HMDB: HMDB0031132)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031132)

Source

Endogenous

Endogenous (HMDB: HMDB0031132)

Exogenous

Food

Food (HMDB: HMDB0031132)

Process

Not Available

Role

Biological role

Drug metabolite (HMDB: HMDB0031132)

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	88960 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.46 g/L	ALOGPS
logP	1.3	ALOGPS
logP	1.33	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.88 m³·mol⁻¹	ChemAxon
Polarizability	16.72 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	137.169	31661259
DarkChem	[M-H]-	134.672	31661259
DeepCCS	[M+H]+	135.821	30932474
DeepCCS	[M-H]-	133.087	30932474
DeepCCS	[M-2H]-	169.22	30932474
DeepCCS	[M+Na]+	144.473	30932474
AllCCS	[M+H]+	135.2	32859911
AllCCS	[M+H-H2O]+	130.8	32859911
AllCCS	[M+NH4]+	139.3	32859911
AllCCS	[M+Na]+	140.5	32859911
AllCCS	[M-H]-	134.4	32859911
AllCCS	[M+Na-2H]-	135.5	32859911
AllCCS	[M+HCOO]-	136.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylacetone	CC(=O)CC1=CC(O)=C(O)C=C1	2893.2	Standard polar	33892256
3,4-Dihydroxyphenylacetone	CC(=O)CC1=CC(O)=C(O)C=C1	1561.4	Standard non polar	33892256
3,4-Dihydroxyphenylacetone	CC(=O)CC1=CC(O)=C(O)C=C1	1688.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxyphenylacetone,1TMS,isomer #1	CC(=O)CC1=CC=C(O)C(O[Si](C)(C)C)=C1	1631.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TMS,isomer #2	CC(=O)CC1=CC=C(O[Si](C)(C)C)C(O)=C1	1634.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TMS,isomer #3	CC(=CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C	1938.7	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TMS,isomer #4	C=C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C	1819.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TMS,isomer #1	CC(=O)CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	1685.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TMS,isomer #2	CC(=CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1862.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TMS,isomer #3	C=C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1738.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TMS,isomer #4	CC(=CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	1905.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TMS,isomer #5	C=C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)O[Si](C)(C)C	1755.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TMS,isomer #1	CC(=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1913.2	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TMS,isomer #1	CC(=CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1921.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TMS,isomer #2	C=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1784.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TMS,isomer #2	C=C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)O[Si](C)(C)C	1776.0	Standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TBDMS,isomer #1	CC(=O)CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1	1899.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TBDMS,isomer #2	CC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1	1896.1	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TBDMS,isomer #3	CC(=CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	2185.6	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,1TBDMS,isomer #4	C=C(CC1=CC=C(O)C(O)=C1)O[Si](C)(C)C(C)(C)C	2032.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TBDMS,isomer #1	CC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	2149.8	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TBDMS,isomer #2	CC(=CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2345.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TBDMS,isomer #3	C=C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2221.5	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TBDMS,isomer #4	CC(=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	2392.0	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,2TBDMS,isomer #5	C=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)O[Si](C)(C)C(C)(C)C	2224.9	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TBDMS,isomer #1	CC(=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2628.3	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TBDMS,isomer #1	CC(=CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2606.2	Standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TBDMS,isomer #2	C=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2462.4	Semi standard non polar	33892256
3,4-Dihydroxyphenylacetone,3TBDMS,isomer #2	C=C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2390.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-2900000000-044f4ca784536b00397e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetone GC-MS (2 TMS) - 70eV, Positive	splash10-014l-3190000000-cdac7ec883c2ee7cb1c5	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxyphenylacetone 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 - 3,4-Dihydroxyphenylacetone 10V, Positive-QTOF	splash10-014j-0900000000-66c9b2d71a9e87ad396a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 20V, Positive-QTOF	splash10-00kb-1900000000-d6b727ea5dd1f60d53d7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 40V, Positive-QTOF	splash10-0k96-9700000000-9d8ead404c3e32564e4a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 10V, Negative-QTOF	splash10-014i-0900000000-0345929c0bcf2ad6a553	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 20V, Negative-QTOF	splash10-014i-2900000000-a560a84cfa5dfa374f1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 40V, Negative-QTOF	splash10-0a4j-9800000000-b69ebdd0bcbf4c7adcb5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 10V, Positive-QTOF	splash10-01ba-1900000000-969dd52ccf5221164012	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 20V, Positive-QTOF	splash10-00ed-4900000000-70fff09c73fadbbfc7b2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 40V, Positive-QTOF	splash10-05mo-9200000000-b1cca341bad7cd467408	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 10V, Negative-QTOF	splash10-01b9-0900000000-77746d43d0cc80089ee4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 20V, Negative-QTOF	splash10-00dm-6900000000-2aeba54525a510cb011e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxyphenylacetone 40V, Negative-QTOF	splash10-0596-9200000000-cda712643d60ac7e90c2	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

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

FDB003143

KNApSAcK ID

Not Available

Chemspider ID

2043147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2762430

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824951

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 3,4-Dihydroxyphenylacetone (HMDB0031132)

MOL for HMDB0031132 (3,4-Dihydroxyphenylacetone)

3D MOL for HMDB0031132 (3,4-Dihydroxyphenylacetone)

3D SDF for HMDB0031132 (3,4-Dihydroxyphenylacetone)

3D-SDF for HMDB0031132 (3,4-Dihydroxyphenylacetone)

PDB for HMDB0031132 (3,4-Dihydroxyphenylacetone)

3D PDB for HMDB0031132 (3,4-Dihydroxyphenylacetone)

SMILES for HMDB0031132 (3,4-Dihydroxyphenylacetone)

INCHI for HMDB0031132 (3,4-Dihydroxyphenylacetone)

Structure for HMDB0031132 (3,4-Dihydroxyphenylacetone)

3D Structure for HMDB0031132 (3,4-Dihydroxyphenylacetone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra