Standard Compound Records

Database Entry: cq_10657

2D-Structure

3D-Structure

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Basic Information

Name:Senecioic acid
Synonyms:Crotonic acid, 3-methyl- (8CI);b,b-Dimethylacrylic acid;b-Methylcrotonic acid;3,3-Dimethylacrylic acid;3-Methyl-2-butenoic acid;3-Methylcrotonic acid;Senecioic acid;senecic acid;crotonic acid, 3-methyl-;beta-methylcrotonic acid;2-butenoic acid, 3-methyl-;beta,beta- dimethacrylic acid;beta,beta-dimethylacrylic acid;3-methylbut-2-enoic acid;(CH3)2C=CHCOOH;2-Butenoic acid, 3-methyl-;541-47-9;Kyselina 3-methyl-2-butenova;SENECIC ACID;beta,beta-Dimethacrylic acid;beta,beta-Dimethylacrylic acid;beta-Methylcrotonic acid;HMDB00509;;3,3-Dimethylacrylate;3-Methyl-2-butenoate;3-Methylcrotonate;3-methyl-Crotonic acid;3-methyl-crotonate;Senecioate;b,b-Dimethylacrylate;b-Methylcrotonate;beta,beta-dimethacrylate;beta,beta-dimethylacrylate;beta-methylcrotonate;senecate
Molecular Weight:100.11582
Formula:C5H8O2
CAS:541-47-9
Isomeric SMILES:CC(=CC(=O)O)C
Canonical SMILES:CC(=CC(=O)O)C
InChI:InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)
Experimental Water Solubility:10 mg/mL [HMP experimental]
Predicted Water Solubility:18.8 mg/mL [MEYLAN,WM et al. (1996)]; 76.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.79 [Predicted by ALOGPS]; 0.8 [Predicted by PubChem via XLOGP]; 1.40 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:301842
PubChem CID:10931
ChemIDplus:
CHEBI:
HMDB:|HMDB00509|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_methyl_2_butenoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00604 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00509||

HMDB_EXPERIMENTAL_HSQC: HMDB00509||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O10512,166N_AN_AN_AN_A
2O941276N_AN_AN_AN_A
3C114913,3,4,51125.0N_AN_A19.1
4C115913,6,7,82119.0N_AN_A27.1
5C412710,9,1155176.5N_AN_A168.1
6C413814,15,1144160.0N_AN_A155.2
7C311612,13,233115.5N_AN_A117.7
8H1110N_AN_A12.55N_AN_AN_A
9H3314N_AN_A1.71N_AN_AN_A
10H4314N_AN_A1.71N_AN_AN_A
11H5314N_AN_A1.71N_AN_AN_A
12H6315N_AN_A1.71N_AN_AN_A
13H7315N_AN_A1.71N_AN_AN_A
14H8315N_AN_A1.71N_AN_AN_A
15H2211N_AN_A5.72N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00509||

C12N14 Mass data:100.052429501
C13N14 Mass data:105.06920369
C12N15 Mass data:100.052429501
C13N15 Mass data:105.06920369

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 I6
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: