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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:50:57 UTC

Update Date

2021-09-26 22:54:29 UTC

HMDB ID

HMDB0245797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Acetyl-1-propanol

Description

3-Acetyl-1-propanol, also known as acetopropyl alcohol, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review very few articles have been published on 3-Acetyl-1-propanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-acetyl-1-propanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Acetyl-1-propanol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Acetopropyl alcohol	HMDB

Chemical Formula

C₅H₁₀O₂

Average Molecular Weight

102.133

Monoisotopic Molecular Weight

102.068079562

IUPAC Name

5-hydroxypentan-2-one

Traditional Name

5-hydroxy-2-pentanone

CAS Registry Number

Not Available

SMILES

CC(=O)CCCO

InChI Identifier

InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3

InChI Key

JSHPTIGHEWEXRW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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
logP	-0.39	ALOGPS
logP	-0.19	ChemAxon
logS	0.56	ALOGPS
pKa (Strongest Acidic)	15.96	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	27.35 m³·mol⁻¹	ChemAxon
Polarizability	11.21 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
DeepCCS	[M+H]+	121.293	30932474
DeepCCS	[M-H]-	119.101	30932474
DeepCCS	[M-2H]-	154.937	30932474
DeepCCS	[M+Na]+	129.709	30932474
AllCCS	[M+H]+	124.8	32859911
AllCCS	[M+H-H2O]+	120.5	32859911
AllCCS	[M+NH4]+	128.9	32859911
AllCCS	[M+Na]+	130.1	32859911
AllCCS	[M-H]-	126.9	32859911
AllCCS	[M+Na-2H]-	130.8	32859911
AllCCS	[M+HCOO]-	135.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Acetyl-1-propanol	CC(=O)CCCO	1702.6	Standard polar	33892256
3-Acetyl-1-propanol	CC(=O)CCCO	836.5	Standard non polar	33892256
3-Acetyl-1-propanol	CC(=O)CCCO	923.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Acetyl-1-propanol,2TMS,isomer #1	CC(=CCCO[Si](C)(C)C)O[Si](C)(C)C	1271.4	Semi standard non polar	33892256
3-Acetyl-1-propanol,2TMS,isomer #1	CC(=CCCO[Si](C)(C)C)O[Si](C)(C)C	1214.2	Standard non polar	33892256
3-Acetyl-1-propanol,2TMS,isomer #1	CC(=CCCO[Si](C)(C)C)O[Si](C)(C)C	1195.6	Standard polar	33892256
3-Acetyl-1-propanol,2TMS,isomer #2	C=C(CCCO[Si](C)(C)C)O[Si](C)(C)C	1219.5	Semi standard non polar	33892256
3-Acetyl-1-propanol,2TMS,isomer #2	C=C(CCCO[Si](C)(C)C)O[Si](C)(C)C	1245.0	Standard non polar	33892256
3-Acetyl-1-propanol,2TMS,isomer #2	C=C(CCCO[Si](C)(C)C)O[Si](C)(C)C	1220.4	Standard polar	33892256
3-Acetyl-1-propanol,2TBDMS,isomer #1	CC(=CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1694.8	Semi standard non polar	33892256
3-Acetyl-1-propanol,2TBDMS,isomer #1	CC(=CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1640.4	Standard non polar	33892256
3-Acetyl-1-propanol,2TBDMS,isomer #1	CC(=CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1522.0	Standard polar	33892256
3-Acetyl-1-propanol,2TBDMS,isomer #2	C=C(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1653.7	Semi standard non polar	33892256
3-Acetyl-1-propanol,2TBDMS,isomer #2	C=C(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1643.2	Standard non polar	33892256
3-Acetyl-1-propanol,2TBDMS,isomer #2	C=C(CCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1539.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9000000000-7cac47e7fbe63f760848	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetyl-1-propanol GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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-Acetyl-1-propanol 10V, Positive-QTOF	splash10-0a4u-9100000000-496257f5b0c94d0715a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 20V, Positive-QTOF	splash10-0006-9000000000-222491e21a19b9278eea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 40V, Positive-QTOF	splash10-0006-9000000000-eec12c35d5e2c66b7b54	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 10V, Negative-QTOF	splash10-0zmi-9600000000-f0c6c656f1902f5ee415	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 20V, Negative-QTOF	splash10-052f-9100000000-c6ce5e58f1c650b1043a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetyl-1-propanol 40V, Negative-QTOF	splash10-0a4i-9000000000-311b298ae4de4a886e5b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13447

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14066

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Acetyl-1-propanol (HMDB0245797)

MOL for HMDB0245797 (3-Acetyl-1-propanol)

3D MOL for HMDB0245797 (3-Acetyl-1-propanol)

3D SDF for HMDB0245797 (3-Acetyl-1-propanol)

3D-SDF for HMDB0245797 (3-Acetyl-1-propanol)

PDB for HMDB0245797 (3-Acetyl-1-propanol)

3D PDB for HMDB0245797 (3-Acetyl-1-propanol)

SMILES for HMDB0245797 (3-Acetyl-1-propanol)

INCHI for HMDB0245797 (3-Acetyl-1-propanol)

Structure for HMDB0245797 (3-Acetyl-1-propanol)

3D Structure for HMDB0245797 (3-Acetyl-1-propanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra