Standard Compound Records

Database Entry: cq_04333

2D-Structure

3D-Structure

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Basic Information

Name:3-Methylbut-2-enal;3,3-Dimethyl-acrylaldehyde;Prenal
Synonyms:3-Methylbut-2-enal;3,3-Dimethyl-acrylaldehyde;Prenal;107-86-8;2-BUTENAL, 3-METHYL-;3,3-Dimethylacrolein;3-Methyl-2-butenal;3-Methylcrotonaldehyde;Crotonaldehyde, 3-methyl-;Crotonaldehyde, 3-methyl- (8CI);EINECS 203-527-6;FEMA No. 3646;NSC 149164;Senecialdehyde;Senecioaldehyde;beta,beta-Dimethylacrolein;beta,beta-Dimethylacrylic aldehyde;beta-Methylcrotonaldehyde;3-methylbut-2-enal
Molecular Weight:84.11642
Formula:C5H8O
CAS:107-86-8
Isomeric SMILES:CC(=CC=O)C
Canonical SMILES:CC(=CC=O)C
InChI:InChI=1/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
Experimental Water Solubility:
Predicted Water Solubility:1.34E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.15 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07330
PubChem SID:197246
PubChem CID:61020
ChemIDplus:000107868
CHEBI:15825
HMDB:
PDB Component ID:
MetaCyc ID:|PRENAL|
UM-BBD ID:
BMRB ID:|3_methylcrotonaldehyde|

NMR related

MMCD Experimental_NMR: expnmr_00500 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C311612,10,233128.5N_AN_A128.3
2C412711,13,1455165.0N_AN_A161.5
3C310511,9,144191.0N_AN_A191.6
4C113812,3,4,51125.1N_AN_A27.5
5C114812,6,7,82119.1N_AN_A19.2
6O941066N_AN_AN_AN_A
7H3313N_AN_A1.71N_AN_AN_A
8H4313N_AN_A1.71N_AN_AN_A
9H5313N_AN_A1.71N_AN_AN_A
10H6314N_AN_A1.71N_AN_AN_A
11H7314N_AN_A1.71N_AN_AN_A
12H8314N_AN_A1.71N_AN_AN_A
13H2211N_AN_A5.77N_AN_AN_A
14H1110N_AN_A9.68N_AN_AN_A

Mass Spectra related

C12N14 Mass data:84.0575148789
C13N14 Mass data:89.0742890679
C12N15 Mass data:84.0575148789
C13N15 Mass data:89.0742890679

Miscellanea

Order_Status:DONE
Organism:ath_tair; avar240292; lpne272624; meta
Location:Fridge C UW Box 5 G3
Isomer:
Salt:
Data Source:kegg;tair;biocyc
Similar Structure:
Comments: