Standard Compound Records

Database Entry: cq_00337

2D-Structure

3D-Structure

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Basic Information

Name:Propanal;Propionaldehyde
Synonyms:Propanal;Propionaldehyde;123-38-6;AI3-16114;Aldehyde propionique [French];CCRIS 2917;EINECS 204-623-0;FEMA No. 2923;FEMA Number 2923;HSDB 1193;Methylacetaldehyde;NCI-C61029;NSC 6493;PROPIONALDEHYDE;Propaldehyde;Propanaldehyde;Propional;Propionaldehyde (natural);Propionaldehyde [UN1275] [Flammable liquid];Propionic aldehyde;Propyl aldehyde;Propylaldehyde;Propylic aldehyde;UN1275;n-Propanal;propionaldehyde;propanal;1-Propanal;1-Propanone;Aldehyde propionique;C2H5CHO;Propanalaldehyde;Proprionaldehyde;n-Propionaldehyde;n-Propylal;UN 1275
Molecular Weight:58.07914
Formula:C3H6O
CAS:123-38-6
Isomeric SMILES:CCC=O
Canonical SMILES:CCC=O
InChI:InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3
Experimental Water Solubility:306 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]
Predicted Water Solubility:136 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.59 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.32 [Predicted by ALOGPS]; 0.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00479
PubChem SID:173294
PubChem CID:527
ChemIDplus:000123386
CHEBI:17153
HMDB:|HMDB03366|
PDB Component ID:|CBG||PNL|
MetaCyc ID:|CPD-665|
UM-BBD ID:|c0207|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00351 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C19610,2,3,4116.5N_AN_A5.2
2C21079,8,5,62237.3N_AN_A36.7
3C38510,7,133202.0N_AN_A202.7
4O74844N_AN_AN_AN_A
5H229N_AN_A1.07N_AN_A1.10
6H329N_AN_A1.07N_AN_A1.10
7H429N_AN_A1.07N_AN_A1.10
8H5310N_AN_A2.44N_AN_A2.45
9H6310N_AN_A2.44N_AN_A2.45
10H118N_AN_A9.72N_AN_A9.70

Mass Spectra related

C12N14 Mass data:58.0418648147
C13N14 Mass data:61.0519293281
C12N15 Mass data:58.0418648147
C13N15 Mass data:61.0519293281

Miscellanea

Order_Status:DONE
Organism:aae; bce; bcl; bme; cgb; ctc; fnu; gka; gox; lic; lil; lpl; map; cno; cpe; cpf; cpr; fal; gme; ko; lsa; msm; pca; ret; rha; rle; hsa; fnuc190304; goxy290633; cdf; ckl; rde; sen
Location:Fridge C UW Box 1 D4
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: