Standard Compound Records

Database Entry: cq_01044

2D-Structure

3D-Structure

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Basic Information

Name:Nonanoic acid;Nonanoate;Pelargonic acid
Synonyms:Nonanoic acid;Nonanoate;Pelargonic acid;1-Octanecarboxyic acid;1-Octanecarboxylic acid;112-05-0;14047-60-0;23282-34-0;29813-38-5;4-02-00-01018 (Beilstein Handbook Reference);5112-16-3;7640-78-0;AI3-04164;BRN 1752351;Cirrasol 185A;EINECS 203-931-2;EPA Pesticide Chemical Code 217500;Emfac 1202;FEMA No. 2784;HSDB 5554;Hexacid C-9;NONANOIC ACID;NSC 62787;Nonoic acid;Nonylic acid;Pelargic acid;Pelargon [Russian];n-Nonanoic acid;n-Nonoic acid;n-Nonylic acid;pelargonic acid;nonanoic acid;HMDB00847;;1-Octanecarboxylate;1-nonanoate;1-nonanoic acid;Emery 1202;Emery's L-114;Nonoate;Nonylate;Pelargate;Pelargon;Pelargonate;Pergonate;Pergonic acid;n-Nonanoate;n-Nonoate;n-Nonylate;n-Pelargonate;n-Pelargonic acid
Molecular Weight:158.23802
Formula:C9H18O2
CAS:112-05-0;14047-60-0;23282-34-0;29813-38-5;5112-16-3;7640-78-0
Isomeric SMILES:CCCCCCCCC(=O)O
Canonical SMILES:CCCCCCCCC(=O)O
InChI:InChI=1/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11)
Experimental Water Solubility:0.284 mg/mL [RIDDICK,JA et al. (1986)]
Predicted Water Solubility:0.281 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.42 [SANGSTER (1993)]
Predicted LogP(octanol-water):3.47 [Predicted by ALOGPS]; 3.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01601
PubChem SID:151286
PubChem CID:8158
ChemIDplus:000112050
CHEBI:29019
HMDB:|HMDB00847|
PDB Component ID:
MetaCyc ID:|CPD-8505|
UM-BBD ID:
BMRB ID:|nonanoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00523 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00847||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221324,2,3,41114.1N_AN_A14.11
2C2241522,26,7,82222.7N_AN_A22.98
3C2261724,28,11,123331.8N_AN_A29.53
4C2281926,29,15,164429.3N_AN_A24.91
5C2292028,27,17,185529.3N_AN_AN_A
6C2271829,25,13,146629.0N_AN_AN_A
7C2251627,23,9,107724.7N_AN_A32.23
8C2231425,21,5,68836.1N_AN_A34.54
9C4211223,20,1999177.5N_AN_A180.98
10O201121,11010N_AN_AN_AN_A
11O1910211110N_AN_AN_AN_A
12H2222N_AN_A0.86N_AN_AN_A
13H3222N_AN_A0.86N_AN_AN_A
14H4222N_AN_A0.86N_AN_AN_A
15H7424N_AN_A1.33N_AN_AN_A
16H8424N_AN_A1.33N_AN_AN_A
17H11626N_AN_A1.29N_AN_AN_A
18H12626N_AN_A1.29N_AN_AN_A
19H15828N_AN_A1.29N_AN_AN_A
20H16828N_AN_A1.29N_AN_AN_A
21H17929N_AN_A1.29N_AN_AN_A
22H18929N_AN_A1.29N_AN_AN_A
23H13727N_AN_A1.29N_AN_AN_A
24H14727N_AN_A1.29N_AN_AN_A
25H9525N_AN_A1.56N_AN_AN_A
26H10525N_AN_A1.56N_AN_AN_A
27H5323N_AN_A2.23N_AN_AN_A
28H6323N_AN_A2.23N_AN_AN_A
29H1120N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00847||

C12N14 Mass data:158.130679822
C13N14 Mass data:167.160873362
C12N15 Mass data:158.130679822
C13N15 Mass data:167.160873362

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 2 E3
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: