Standard Compound Records

Database Entry: cq_19284

2D-Structure

3D-Structure

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Basic Information

Name:nonadecane
Synonyms:nonadecane;n-nonadecane
Molecular Weight:268.5209
Formula:C19H40
CAS:
Isomeric SMILES:[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):9.55 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7942|
UM-BBD ID:
BMRB ID:|nonadecane|

NMR related

MMCD Experimental_NMR: expnmr_00774 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2592057,58,39,40191929.6N_AN_AN_A
2C2581956,59,37,38181729.6N_AN_AN_A
3C2571955,59,35,36171729.6N_AN_AN_A
4C2551853,57,31,32151529.6N_AN_AN_A
5C2561854,58,33,34161529.6N_AN_AN_A
6C2541752,56,29,30141329.6N_AN_AN_A
7C2531751,55,27,28131329.6N_AN_AN_A
8C2511649,53,23,24111129.6N_AN_AN_A
9C2521650,54,25,26121129.6N_AN_AN_A
10C2491547,51,19,209929.6N_AN_AN_A
11C2501548,52,21,2210929.6N_AN_AN_A
12C2471445,49,15,167729.3N_AN_AN_A
13C2481446,50,17,188729.3N_AN_AN_A
14C2451343,47,11,125531.8N_AN_AN_A
15C2461344,48,13,146531.8N_AN_AN_A
16C2431241,45,7,83322.7N_AN_AN_A
17C2441242,46,9,104322.7N_AN_AN_A
18C1411143,1,2,31114.1N_AN_AN_A
19C1421144,4,5,62114.1N_AN_AN_A
20H391059N_AN_A1.26N_AN_AN_A
21H401059N_AN_A1.26N_AN_AN_A
22H37958N_AN_A1.26N_AN_AN_A
23H38958N_AN_A1.26N_AN_AN_A
24H35957N_AN_A1.26N_AN_AN_A
25H36957N_AN_A1.26N_AN_AN_A
26H31855N_AN_A1.26N_AN_AN_A
27H32855N_AN_A1.26N_AN_AN_A
28H33856N_AN_A1.26N_AN_AN_A
29H34856N_AN_A1.26N_AN_AN_A
30H29754N_AN_A1.26N_AN_AN_A
31H30754N_AN_A1.26N_AN_AN_A
32H27753N_AN_A1.26N_AN_AN_A
33H28753N_AN_A1.26N_AN_AN_A
34H23651N_AN_A1.26N_AN_AN_A
35H24651N_AN_A1.26N_AN_AN_A
36H25652N_AN_A1.26N_AN_AN_A
37H26652N_AN_A1.26N_AN_AN_A
38H19549N_AN_A1.26N_AN_AN_A
39H20549N_AN_A1.26N_AN_AN_A
40H21550N_AN_A1.26N_AN_AN_A
41H22550N_AN_A1.26N_AN_AN_A
42H15447N_AN_A1.26N_AN_AN_A
43H16447N_AN_A1.26N_AN_AN_A
44H17448N_AN_A1.26N_AN_AN_A
45H18448N_AN_A1.26N_AN_AN_A
46H11345N_AN_A1.26N_AN_AN_A
47H12345N_AN_A1.26N_AN_AN_A
48H13346N_AN_A1.26N_AN_AN_A
49H14346N_AN_A1.26N_AN_AN_A
50H7243N_AN_A1.26N_AN_AN_A
51H8243N_AN_A1.26N_AN_AN_A
52H9244N_AN_A1.26N_AN_AN_A
53H10244N_AN_A1.26N_AN_AN_A
54H1141N_AN_A0.86N_AN_AN_A
55H2141N_AN_A0.86N_AN_AN_A
56H3141N_AN_A0.86N_AN_AN_A
57H4142N_AN_A0.86N_AN_AN_A
58H5142N_AN_A0.86N_AN_AN_A
59H6142N_AN_A0.86N_AN_AN_A

Mass Spectra related

C12N14 Mass data:268.313001284
C13N14 Mass data:287.376743202
C12N15 Mass data:268.313001284
C13N15 Mass data:287.376743202

Miscellanea

Order_Status:DONE
Organism:meta
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:
Comments: