Standard Compound Records

Database Entry: cq_01437

2D-Structure

3D-Structure

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Basic Information

Name:Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde
Synonyms:Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde;1-Dodecanal;1-Dodecyl aldehyde;112-54-9;4-01-00-03380 (Beilstein Handbook Reference);AI3-02459;Aldehyde C-12, lauric;BRN 1703917;C-12 aldehyde, lauric;C12 aldehyde;DODECANAL;Dodecanaldehyde;Duodecylic aldehyde;EINECS 203-983-6;FEMA No. 2615;Lauraldehyde (8CI);Lauric aldehyde;Lauric aldehyde (natural);Lauryl aldehyde;NSC 46128;n-Dodecanal;n-Dodecyl aldehyde;n-Dodecylic aldehyde;n-Lauraldehyde;lauraldehyde;dodecanal;laurylaldehyde;Aldehyde C12;C-12 lauric aldehyde
Molecular Weight:184.31836
Formula:C12H24O
CAS:112-54-9
Isomeric SMILES:CCCCCCCCCCCC=O
Canonical SMILES:CCCCCCCCCCCC=O
InChI:InChI=1/C12H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h12H,2-11H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:4.65 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.75 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02278
PubChem SID:151324
PubChem CID:8194
ChemIDplus:000112549
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-7880|
UM-BBD ID:|c0565|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1271529,2,3,41114.1N_AN_A14.2
2C2291727,31,7,82222.7N_AN_A22.9
3C2311929,33,11,123331.8N_AN_A32.1
4C2332131,35,15,164429.3N_AN_A29.8
5C2352333,37,19,205529.6N_AN_A29.8
6C2372535,36,23,246629.6N_AN_A29.6
7C2362437,34,21,227729.6N_AN_A29.6
8C2342236,32,17,188829.3N_AN_A29.6
9C2322034,30,13,149929.1N_AN_A29.4
10C2301832,28,9,10101022.1N_AN_A22.3
11C2281630,26,5,6111143.5N_AN_A44.0
12C3261428,25,11212202.0N_AN_A202.2
13O2513261313N_AN_AN_AN_A
14H2227N_AN_A0.86N_AN_AN_A
15H3227N_AN_A0.86N_AN_AN_A
16H4227N_AN_A0.86N_AN_AN_A
17H7429N_AN_A1.26N_AN_AN_A
18H8429N_AN_A1.26N_AN_AN_A
19H11631N_AN_A1.26N_AN_AN_A
20H12631N_AN_A1.26N_AN_AN_A
21H15833N_AN_A1.26N_AN_AN_A
22H16833N_AN_A1.26N_AN_AN_A
23H191035N_AN_A1.26N_AN_AN_A
24H201035N_AN_A1.26N_AN_AN_A
25H231237N_AN_A1.26N_AN_AN_A
26H241237N_AN_A1.26N_AN_AN_A
27H211136N_AN_A1.3N_AN_AN_A
28H221136N_AN_A1.3N_AN_AN_A
29H17934N_AN_A1.29N_AN_AN_A
30H18934N_AN_A1.29N_AN_AN_A
31H13732N_AN_A1.29N_AN_AN_A
32H14732N_AN_A1.29N_AN_AN_A
33H9530N_AN_A1.62N_AN_AN_A
34H10530N_AN_A1.62N_AN_AN_A
35H5328N_AN_A2.4N_AN_AN_A
36H6328N_AN_A2.4N_AN_AN_A
37H1126N_AN_A9.72N_AN_AN_A

Mass Spectra related

C12N14 Mass data:184.182715393
C13N14 Mass data:196.222973446
C12N15 Mass data:184.182715393
C13N15 Mass data:196.222973446

Miscellanea

Order_Status:DONE
Organism:meta
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: