Standard Compound Records

Database Entry: cq_10857

2D-Structure

3D-Structure

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Basic Information

Name:DL-2-Aminooctanoic acid
Synonyms:dl-2-aminocaprylic acid;2-amino-dl-caprylic acid;dl-alpha-amino-n-caprylic acid;octanoic acid, 2-amino-, (+/-)-;octanoic acid, 2-amino-, dl-;2-aminooctanoic acid;DL-2-Aminooctanoic acid;2-Amino-DL-caprylic acid;NISTC644906;Octanoic acid, 2-amino-, (+/-)-;Octanoic acid, 2-amino-, (.+/-.)-;Octanoic acid, 2-amino-, DL-;dl-2-Aminocaprylic acid;dl-2-Aminooctanoic acid;dl-alpha-Amino-n-caprylic acid;HMDB00991;
Molecular Weight:159.22608
Formula:C8H17NO2
CAS:644-90-6
Isomeric SMILES:CCCCCCC(C(=O)O)N
Canonical SMILES:CCCCCCC(C(=O)O)N
InChI:InChI=1/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m0/s1
Experimental Water Solubility:19 mg/mL [HMP experimental]
Predicted Water Solubility:4.51 mg/mL [MEYLAN,WM et al. (1996)]; 5.08 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.99 [Predicted by ALOGPS]; -0.2 [Predicted by PubChem via XLOGP]; -0.53 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:42235
PubChem CID:69522
ChemIDplus:
CHEBI:
HMDB:|HMDB00991|
PDB Component ID:
MetaCyc ID:|CPD-3687|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O191121,11010N_AN_AN_AN_A
2O1810211110N_AN_AN_AN_A
3N201228,2,399N_AN_AN_AN_A
4C3282020,27,21,177755.8N_AN_AN_A
5C2271928,26,15,166633.6N_AN_AN_A
6C2261827,25,13,145523.9N_AN_AN_A
7C2251726,24,11,124429.0N_AN_AN_A
8C2241625,23,9,103331.8N_AN_AN_A
9C2231524,22,7,82222.7N_AN_AN_A
10C1221423,4,5,61114.1N_AN_AN_A
11C4211319,18,2888175.0N_AN_AN_A
12H1119N_AN_A12.35N_AN_AN_A
13H2220N_AN_A8.81N_AN_AN_A
14H3220N_AN_A8.81N_AN_AN_A
15H17928N_AN_A3.49N_AN_AN_A
16H15827N_AN_A1.78N_AN_AN_A
17H16827N_AN_A1.78N_AN_AN_A
18H13726N_AN_A1.29N_AN_AN_A
19H14726N_AN_A1.29N_AN_AN_A
20H11625N_AN_A1.29N_AN_AN_A
21H12625N_AN_A1.29N_AN_AN_A
22H9524N_AN_A1.29N_AN_AN_A
23H10524N_AN_A1.29N_AN_AN_A
24H7423N_AN_A1.33N_AN_AN_A
25H8423N_AN_A1.33N_AN_AN_A
26H4322N_AN_A0.96N_AN_AN_A
27H5322N_AN_A0.96N_AN_AN_A
28H6322N_AN_A0.96N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00991||

C12N14 Mass data:159.125928795
C13N14 Mass data:167.152767498
C12N15 Mass data:160.122963688
C13N15 Mass data:168.149802391

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 7 C5
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:
Comments: