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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2009-04-06 16:19:49 UTC
Update Date2023-02-21 17:17:39 UTC
HMDB IDHMDB0012136
Secondary Accession Numbers
  • HMDB12136
Metabolite Identification
Common Name1-Amino-propan-2-ol
Description1-Amino-propan-2-ol, also known as isopropanolamine or 2-hydroxypropylamine, belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. 1-Amino-propan-2-ol exists in all living organisms, ranging from bacteria to humans. 1-Amino-propan-2-ol is a fishy tasting compound. 1-Amino-propan-2-ol has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 1-amino-propan-2-ol a potential biomarker for the consumption of these foods. 1-Amino-propan-2-ol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 1-Amino-propan-2-ol.
Structure
Data?1676999859
Synonyms
ValueSource
1-Methyl-2-aminoethanolChEBI
2-HydroxypropylamineChEBI
alpha-Aminoisopropyl alcoholChEBI
IsopropanolamineChEBI
MonoisopropanolamineChEBI
1-Amino-2-propanolKegg
a-Aminoisopropyl alcoholGenerator
Α-aminoisopropyl alcoholGenerator
1-amino-2-HydroxypropanamineHMDB
1-Aminopropan-2-olHMDB
AminopropanolHMDB
MipaHMDB
mono-iso-PropanolamineHMDB
ThreamineHMDB
Chemical FormulaC3H9NO
Average Molecular Weight75.1097
Monoisotopic Molecular Weight75.068413915
IUPAC Name1-aminopropan-2-ol
Traditional Name1-amino-2-propanol
CAS Registry Number78-96-6
SMILES
CC(O)CN
InChI Identifier
InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
InChI KeyHXKKHQJGJAFBHI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
Process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point24.00 to 26.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point160.00 to 161.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (exp)The Good Scents Company Information System
LogP-0.960The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility746 g/LALOGPS
logP-1ALOGPS
logP-0.9ChemAxon
logS1ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)9.6ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.63 m³·mol⁻¹ChemAxon
Polarizability8.45 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+113.00331661259
DarkChem[M-H]-106.49831661259
DeepCCS[M+H]+120.1630932474
DeepCCS[M-H]-118.20930932474
DeepCCS[M-2H]-153.84730932474
DeepCCS[M+Na]+128.33130932474
AllCCS[M+H]+122.732859911
AllCCS[M+H-H2O]+118.232859911
AllCCS[M+NH4]+126.932859911
AllCCS[M+Na]+128.132859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-142.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Amino-propan-2-olCC(O)CN1299.9Standard polar33892256
1-Amino-propan-2-olCC(O)CN664.2Standard non polar33892256
1-Amino-propan-2-olCC(O)CN758.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Amino-propan-2-ol,1TMS,isomer #1CC(CN)O[Si](C)(C)C872.6Semi standard non polar33892256
1-Amino-propan-2-ol,1TMS,isomer #2CC(O)CN[Si](C)(C)C952.1Semi standard non polar33892256
1-Amino-propan-2-ol,2TMS,isomer #1CC(CN[Si](C)(C)C)O[Si](C)(C)C1050.8Semi standard non polar33892256
1-Amino-propan-2-ol,2TMS,isomer #1CC(CN[Si](C)(C)C)O[Si](C)(C)C1062.1Standard non polar33892256
1-Amino-propan-2-ol,2TMS,isomer #1CC(CN[Si](C)(C)C)O[Si](C)(C)C1063.5Standard polar33892256
1-Amino-propan-2-ol,2TMS,isomer #2CC(O)CN([Si](C)(C)C)[Si](C)(C)C1197.3Semi standard non polar33892256
1-Amino-propan-2-ol,2TMS,isomer #2CC(O)CN([Si](C)(C)C)[Si](C)(C)C1171.6Standard non polar33892256
1-Amino-propan-2-ol,2TMS,isomer #2CC(O)CN([Si](C)(C)C)[Si](C)(C)C1239.2Standard polar33892256
1-Amino-propan-2-ol,3TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1304.2Semi standard non polar33892256
1-Amino-propan-2-ol,3TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1278.3Standard non polar33892256
1-Amino-propan-2-ol,3TMS,isomer #1CC(CN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C1126.7Standard polar33892256
1-Amino-propan-2-ol,1TBDMS,isomer #1CC(CN)O[Si](C)(C)C(C)(C)C1072.7Semi standard non polar33892256
1-Amino-propan-2-ol,1TBDMS,isomer #2CC(O)CN[Si](C)(C)C(C)(C)C1171.2Semi standard non polar33892256
1-Amino-propan-2-ol,2TBDMS,isomer #1CC(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1465.9Semi standard non polar33892256
1-Amino-propan-2-ol,2TBDMS,isomer #1CC(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1478.2Standard non polar33892256
1-Amino-propan-2-ol,2TBDMS,isomer #1CC(CN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1391.6Standard polar33892256
1-Amino-propan-2-ol,2TBDMS,isomer #2CC(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1554.1Semi standard non polar33892256
1-Amino-propan-2-ol,2TBDMS,isomer #2CC(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1594.9Standard non polar33892256
1-Amino-propan-2-ol,2TBDMS,isomer #2CC(O)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1481.8Standard polar33892256
1-Amino-propan-2-ol,3TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1884.1Semi standard non polar33892256
1-Amino-propan-2-ol,3TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1918.1Standard non polar33892256
1-Amino-propan-2-ol,3TBDMS,isomer #1CC(CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1551.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Amino-propan-2-ol EI-B (Non-derivatized)splash10-001i-9000000000-a609c5c581d8ed14b4c42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Amino-propan-2-ol EI-B (Non-derivatized)splash10-001i-9000000000-c01f38e3017c6be78f5e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Amino-propan-2-ol EI-B (Non-derivatized)splash10-001i-9000000000-a609c5c581d8ed14b4c42018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Amino-propan-2-ol EI-B (Non-derivatized)splash10-001i-9000000000-c01f38e3017c6be78f5e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Amino-propan-2-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-579436b24e70e10234622017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Amino-propan-2-ol GC-MS (1 TMS) - 70eV, Positivesplash10-0udi-8900000000-83ed249c691727cd50ee2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Amino-propan-2-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 10V, Positive-QTOFsplash10-056r-9000000000-dea2038b0b9ebe7777dd2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 20V, Positive-QTOFsplash10-0a4l-9000000000-51dd69813835b5c90c732015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 40V, Positive-QTOFsplash10-0006-9000000000-7f10c99e5f4a4431b1d12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 10V, Negative-QTOFsplash10-00di-9000000000-eeb2dfa908190bcd7e332015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 20V, Negative-QTOFsplash10-05fr-9000000000-c73cd4014da83871d9262015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 40V, Negative-QTOFsplash10-0a4i-9000000000-8222e8ebfd2a0175f92b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 10V, Negative-QTOFsplash10-00di-9000000000-b404a64bd1091366c5272021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 20V, Negative-QTOFsplash10-05fr-9000000000-4d1c39b2d4c151767ced2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 40V, Negative-QTOFsplash10-05fu-9000000000-6caac4ab0200e47b85972021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 10V, Positive-QTOFsplash10-0a4i-9000000000-1284c6aef8187e8984402021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-d53eab1f83a26449ba452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Amino-propan-2-ol 40V, Positive-QTOFsplash10-0006-9000000000-b897656a513b0d50a00e2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected and Quantified0.324 +/- 0.413 uMAdult (>18 years old)Male
Normal
    • Sugimoto et al. (...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008936
KNApSAcK IDNot Available
Chemspider ID3
KEGG Compound IDC05771
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Amino-2-propanol
METLIN IDNot Available
PubChem Compound4
PDB IDNot Available
ChEBI ID19030
Food Biomarker OntologyNot Available
VMH IDAPPL
MarkerDB IDNot Available
Good Scents IDrw1043411
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Peru KM, Headley JV, Doucette WJ: Determination of alkanolamines in cattails (Typha latifolia) utilizing electrospray ionization with selected reaction monitoring and ion-exchange chromatography. Rapid Commun Mass Spectrom. 2004;18(14):1629-34. [PubMed:15282789 ]
  2. Hervin RL, Lucas JB: Occupational health case report. No. 8. Monoisopropanolamine. J Occup Med. 1974 May;16(5):355-7. [PubMed:4274990 ]
  3. Saghir SA, Frantz SW, Spence MW, Nolan RJ, Lowe ER, Rick DL, Bartels MJ: Pharmacokinetics and bioavailability of diisopropanolamine (DIPA) in rats following intravenous or dermal application. Food Chem Toxicol. 2007 Oct;45(10):2047-56. Epub 2007 May 18. [PubMed:17583405 ]