DL-2-Aminooctanoic acid (CHEM022486)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:37:09 UTC
Update Date2016-11-09 01:17:31 UTC
Accession NumberCHEM022486
Identification
Common NameDL-2-Aminooctanoic acid
ClassSmall Molecule
DescriptionAn alpha-amino fatty acid that is caprylic acid which is substituted at position 2 by an amino group.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Urine
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(+-)-2-Aminooctanoic acidChEBI
(+/-)-2-aminooctanoic acidChEBI
2-Amino-DL-caprylic acidChEBI
2-Aminocaprylic acidChEBI
alpha-Aminocaprylic acidChEBI
alpha-Aminooctanoic acidChEBI
D,L-2-Aminooctanoic acidChEBI
DL-2-Aminocaprylic acidChEBI
DL-alpha-Amino-N-caprylic acidChEBI
DL-alpha-Aminocaprylic acidChEBI
NSC 20147ChEBI
(+-)-2-AminooctanoateGenerator
(+/-)-2-aminooctanoateGenerator
2-Amino-DL-caprylateGenerator
2-AminocaprylateGenerator
a-AminocaprylateGenerator
a-Aminocaprylic acidGenerator
alpha-AminocaprylateGenerator
Α-aminocaprylateGenerator
Α-aminocaprylic acidGenerator
a-AminooctanoateGenerator
a-Aminooctanoic acidGenerator
alpha-AminooctanoateGenerator
Α-aminooctanoateGenerator
Α-aminooctanoic acidGenerator
D,L-2-AminooctanoateGenerator
DL-2-AminocaprylateGenerator
DL-a-Amino-N-caprylateGenerator
DL-a-Amino-N-caprylic acidGenerator
DL-alpha-Amino-N-caprylateGenerator
DL-Α-amino-N-caprylateGenerator
DL-Α-amino-N-caprylic acidGenerator
DL-a-AminocaprylateGenerator
DL-a-Aminocaprylic acidGenerator
DL-alpha-AminocaprylateGenerator
DL-Α-aminocaprylateGenerator
DL-Α-aminocaprylic acidGenerator
DL-2-AminooctanoateGenerator
(+/-)-2-amino-octanoateHMDB
(+/-)-2-amino-octanoic acidHMDB
2-Amino-DL-octanoateHMDB
2-Amino-DL-octanoic acidHMDB
2-AminooctanoateHMDB
2-Aminooctanoic acidHMDB
DL-2-Amino-octanoateHMDB
DL-2-Aminooctanoic acidChEBI
Chemical FormulaC8H17NO2
Average Molecular Mass159.226 g/mol
Monoisotopic Mass159.126 g/mol
CAS Registry Number644-90-6
IUPAC Name2-aminooctanoic acid
Traditional Name(+-)-2-aminooctanoic acid
SMILESCCCCCCC(N)C(O)=O
InChI IdentifierInChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChI KeyAKVBCGQVQXPRLD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.36 g/LALOGPS
logP-0.99ALOGPS
logP-0.54ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.43 m³·mol⁻¹ChemAxon
Polarizability18.72 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05fu-9100000000-7d5ac698d9cf14414259Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9200000000-7194900e93c55ceecb9cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-2900000000-6f8d1ae24380ba762d8aSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0a4i-9200000000-f726c7ea3316749be866Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-052f-9000000000-2758c754fa3d1a866313Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-e04294fee2c406beb112Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-052f-9000000000-ad48a92512358872fb51Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-03di-0900000000-ec2cf9c3603223ab87e6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-9000000000-1bddc472e708b9a175f6Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-8910bcfa3daf2ec271a4Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-3900000000-81f63bcc2c24229c7259Spectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-e63e2771046ea22cd8bfSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-08fr-9600000000-c686964935bb4477ec24Spectrum
LC-MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-03di-0900000000-b4d4d29022335f41435dSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-06r6-9400000000-f063db799e309f504d29Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-c66feed5b71a5025efe5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6900000000-f9f0a475bc7498293d96Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-82eaca67c3b3935627f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-dc0d56565c9ad5d0f9b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-1900000000-6b31a318e752582257c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0229-9200000000-534c77b8aa02d51ce81aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9600000000-bcc4a413f16a70ae910eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abc-9000000000-555a29da122e6ad8d300Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-9e815841cbada2112736Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-706e735ab28a6583fcd9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-0b28b79e2cbd2e4bdb30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-b79714cf2e8448b95c85Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0000991
FooDB IDFDB022354
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-3687
METLIN ID5923
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID62727
ChEBI ID75145
PubChem Compound ID69522
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14030438
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=965460
3. Abderhalden, E. Specific action of enzymes. A contribution to the question of the possibility of determining by means of enzymes whether amino acids of definite configuration occur in nature and especially as constituents of proteins. Z. physiol. Chem. (1923), 130 205-7.
4. PARRY TE: Paper chromatography of 56 amino compounds using phenol and butanol-acetic acid as solvents with illustrative chromatograms of normal and abnormal urines. Clin Chim Acta. 1957 Apr;2(2):115-25.