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1-Amino-2-propanol (FDB008936)

Record Information
Version1.0
Creation date2010-04-08 22:08:19 UTC
Update date2015-07-20 22:27:07 UTC
Primary IDFDB008936
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Amino-2-propanol
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. Based on a literature review a significant number of articles have been published on 1-Amino-propan-2-ol.
CAS Number78-96-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted 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
Chemical FormulaC3H9NO
IUPAC name1-aminopropan-2-ol
InChI IdentifierInChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
InChI KeyHXKKHQJGJAFBHI-UHFFFAOYSA-N
Isomeric SMILESCC(O)CN
Average Molecular Weight75.1097
Monoisotopic Molecular Weight75.068413915
Classification
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
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point24-26 oC
Boiling PointNot Available
Experimental Water Solubility4th ed, 2:3 (1992)]
Experimental logP-0.96HANSCH,C ET AL. (1995)
Experimental pKa9.94
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1-Amino-2-propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-a609c5c581d8ed14b4c4Spectrum
GC-MS1-Amino-2-propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-c01f38e3017c6be78f5eSpectrum
GC-MS1-Amino-2-propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-a609c5c581d8ed14b4c4Spectrum
GC-MS1-Amino-2-propanol, non-derivatized, GC-MS Spectrumsplash10-001i-9000000000-c01f38e3017c6be78f5eSpectrum
Predicted GC-MS1-Amino-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9000000000-579436b24e70e1023462Spectrum
Predicted GC-MS1-Amino-2-propanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-8900000000-83ed249c691727cd50eeSpectrum
Predicted GC-MS1-Amino-2-propanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056r-9000000000-dea2038b0b9ebe7777dd2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-51dd69813835b5c90c732015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-7f10c99e5f4a4431b1d12015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-eeb2dfa908190bcd7e332015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-c73cd4014da83871d9262015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-8222e8ebfd2a0175f92b2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-b404a64bd1091366c5272021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9000000000-4d1c39b2d4c151767ced2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fu-9000000000-6caac4ab0200e47b85972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-1284c6aef8187e8984402021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-d53eab1f83a26449ba452021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-b897656a513b0d50a00e2021-09-24View Spectrum
NMRNot Available
ChemSpider ID3
ChEMBL IDCHEMBL326602
KEGG Compound IDC05771
Pubchem Compound ID4
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB02576
HMDB IDHMDB12136
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID162
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1043411
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference