Chemical name2-methyl-1-propanal
Chemical nameisobutyraldehyde
CAS RN78-84-2
SMILESO=CC(C)C
FORMULAC4H8O
Molecular weight72.058
Properties
Descriptor: HOMO energy (AM1) -10.477
Descriptor: HASA-1/TMSA (AM1) (all) 0.199
Descriptor: Relative number of aromatic bonds 0.0
Descriptor: HACA-1/TMSA (Zefirov) 0.0252
Found in following QMRFs:
# QMRF# help Title help Version help Last updated help Found in help View Download help
1 Q8-10-30-221 Molcode QSAR for abiotic degradation in air (OH tropospheric degradation of volatile organic compounds) 1 Photolysis_# 1_211_testset (data_validation) View Attachment(s) available (2) html.png pdf.png xls.png xml.png
2 Q17-22-1-332 Nonlinear QSAR: artificial neural network for dermal irritation 1 Dermal_Irritation_PII_training_ 146.sdf (data_training) View Attachment(s) available (4) html.png pdf.png xls.png xml.png

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