3-Methylbutanal

  • GreenMolBD CID : 8
  • Molecular Formula : C5H10O
  • Molecular Weight : 86.134
  • Exact Molecular Mass : 86.0732
  • IUPAC Name : 3-methylbutanal
  • InChI : InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
  • InChI Key : YGHRJJRRZDOVPD-UHFFFAOYSA-N
  • Canonical SMILES : CC(C)CC=O
  • Isomeric SMILES : CC(C)CC=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.

1.2. Taxonomy Tree

1.3. Alternative Parent

Short-chain aldehydes; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aliphatic acyclic compounds

1.5. Substituents

Alpha-hydrogen aldehyde; Organic oxide; Hydrocarbon derivative; Short-chain aldehyde; Aliphatic acyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.2314 17.07 0 1 6 2 0 0 2.5519 137.221 120.922 0.627704

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-71.527392 2.44 -4.798 -10.47259 0.87714 5.675

4. Compound Reactivity

DLP nRFG nLMR
8 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 1.76621 23020.9 0.121529 Moderate Strong Moderate Degradable 0.0655934 278.438

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
3-Methylbutanal
ISOVALERALDEHYDE
3-Methylbutyraldehyde
590-86-3
Isopentaldehyde
Isovaleral
Isovalerylaldehyde
Isoamylaldehyde
Butanal, 3-methyl-
Isopentanal
beta-Methylbutanal
Isovaleric aldehyde
Isoamyl aldehyde
2-Methylbutanal-4
3-Methyl-1-butanal
1-Butanal, 3-methyl-
Butyraldehyde, 3-methyl-
iso-C4H9CHO
Iso-Valeraldehyde
3-Methylbutylaldehyde
3-Methylbutan-1-al
3-Methyl butyraldehyde
3-methyl-Butyraldehyde
beta-Methylbutyraldehyde
NSC 404119
Butanal, methyl-
3-Methyl-Butanal
FEMA No. 2692
.beta.-Methylbutanal
CCRIS 2945
HSDB 628
3-Methylbutyraldehyde (natural)
UNII-69931RWI96
Aldehyde isovalerianique [French]
EINECS 209-691-5
BRN 0773692
CHEMBL18360
AI3-16106
CHEBI:16638
YGHRJJRRZDOVPD-UHFFFAOYSA-N
MFCD00007014
Aldehyde isovalerianique
b-Methylbutanal
Methyl butanal
3-methyl butanal
Isovaleraldehyde, 97%
ACMC-1ATPF
AC1L1XLJ
DSSTox_CID_1619
AC1Q1P7B
ISOVALERALDEHYDE,TECH
DSSTox_RID_76239
DSSTox_GSID_21619
4-01-00-03291 (Beilstein Handbook Reference)
KSC270C4R
WLN: VH1Y1&1
DTXSID1021619
Isovaleraldehyde, >=97%, FG
CTK1H0148
MolPort-001-787-528
BB_NC-2289
ZINC896832
KS-00000XF2
Isovaleraldehyde, analytical standard
Tox21_200891
ANW-33143
BBL027631
BDBM50028832
NSC404119
STL146355
AKOS000118930
69931RWI96
EBD2211673
LS-2913
MP-2148
NSC-404119
RP18454
RTR-030709
TRA0100272
Isovaleraldehyde, natural, >=95%, FG
NCGC00248867-01
NCGC00258445-01
AK130482
AN-21530
CAS-590-86-3
CJ-04498
KB-77969
OR000198
OR111347
OR290748
SC-27291
TR-030709
FT-0627530
I0192
Z4917
6398-EP2374783A1
6398-EP2377841A1
6398-EP2380871A1
C07329
I14-2596
J-512894
F2190-0631
InChI=1/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H
ISOVALERALDEHYDE, B.P.91-93<144>

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
3-Methylbutanal
Abelmoschus esculentus (L.) Moench Pod 3
Colocasia esculenta Linn. Cormel 2 , 5
Coriandrum sativum Linn. Seed 27
Cymbopogon citrates 12
Helianthus annuus Flower 8
Jatropha curcas L. 12
Kalanchoe pinnata 12
Mangifera indica Fruit Pulp 6
Olea europea 6
Tamarindus indica Fruit 9

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
48 Phenylethanolamine N-methyltransferase Bos taurus 1000000 7205880
32 thyroid stimulating hormone receptor TSHR Homo sapiens 17.2114 1259385

10. Chemical Vendors

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252261183TractusSource URLSource DetailTRA0100272Source Record URL
162266922AchemicaSource URLSource DetailACMC-1ATPFSource Record URL
184014502Vitas-M LaboratorySource URLSource DetailBBL027631Source Record URL
125275429Vitas-M LaboratorySource URLSource DetailSTL146355Source Record URL
312297376NORRIS PHARMSource URLSource DetailTH-D22638Source Record URL
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104667353AKos Consulting & SolutionsSource URLSource DetailAKOS000118930Source Record URL
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