2-Methylpentanal

Details

• Internal ID: 117bee72-fbea-4f8b-8604-9bd5cefc48bf
• Taxonomy: Organic oxygen compounds > Organic oxides
• IUPAC Name: 2-methylpentanal
• SMILES (Canonical): CCCC(C)C=O
• SMILES (Isomeric): CCCC(C)C=O
• InChI: InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
• InChI Key: FTZILAQGHINQQR-UHFFFAOYSA-N
• Popularity: 126 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂O
• Molecular Weight: 100.16 g/mol
• Exact Mass: 100.088815002 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 2-Methylvaleraldehyde
• 123-15-9
• Methyl valeraldehyde
• Pentanal, 2-methyl-
• 2-Formylpentane
• 2-METHYLPENTALDEHYDE
• Pentanal, methyl-
• Valeraldehyde, 2-methyl-
• 2-Methylvaleric aldehyde
• alpha-Methylpentanal
• alpha-Methylpentenal
• Methylpentaldehyde
• 2-methyl-pentanal
• 2-METHYL VALERALDEHYDE
• FEMA No. 3413
• FEMA Number 3413
• 2-Methylpental
• NSC 49351
• .alpha.-Methylpentanal
• HSDB 1129
• 2-Methyl-n-valeraldehyde
• EINECS 204-605-2
• UN2367
• n-C3H7CH(CH3)CHO
• AI3-25464
• DTXSID9021978
• CHEBI:89986
• UNII-64L45T2504
• NSC-49351
• 64L45T2504
• EC 204-605-2
• 73513-30-1
• alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
• methyl-pentanal
• 2-methyl pentanal
• alpha -methylpentenal
• 2-methylpentan-1-al
• Pentanal, 2-metil-
• 2-methyl-valeraldehyde
• .alpha.-Methylpentenal
• alpha-Methylvaleraldehyde
• 2-Methylpentanal, 98%
• alpha -methyl valeraldehyde
• .alpha.-Methyl valeraldehyde
• SCHEMBL43746
• 2-Methylpentanal, >=97%
• DTXCID201978
• 2-METHYLPENTANAL [FHFI]
• CHEMBL2270061
• FEMA 3413
• FTZILAQGHINQQR-UHFFFAOYSA-
• (+/-)-2-METHYLPENTANAL
• .ALPHA.-METHYLVALERALDEHYDE
• Valeraldehyde, 2-methyl- (8CI)
• 2-METHYLPENTALDEHYDE [HSDB]
• NSC49351
• STR04185
• Tox21_303754
• MFCD00006986
• NA2367
• AKOS000121097
• UN 2367
• NCGC00356941-01
• CAS-123-15-9
• PD123974
• LS-101467
• FT-0645766
• M0596
• EN300-26308
• W-108416
• Q27162196
• alpha-Methylvaleraldehyde [UN2367] [Flammable liquid]
• F2190-0605
• InChI=1/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.7994	79.94%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.3903	39.03%
OATP2B1 inhibitior	-	0.8470	84.70%
OATP1B1 inhibitior	+	0.9293	92.93%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9541	95.41%
P-glycoprotein inhibitior	-	0.9883	98.83%
P-glycoprotein substrate	-	0.9569	95.69%
CYP3A4 substrate	-	0.7727	77.27%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.7805	78.05%
CYP3A4 inhibition	-	0.9919	99.19%
CYP2C9 inhibition	-	0.9545	95.45%
CYP2C19 inhibition	-	0.9568	95.68%
CYP2D6 inhibition	-	0.9612	96.12%
CYP1A2 inhibition	-	0.5790	57.90%
CYP2C8 inhibition	-	0.9940	99.40%
CYP inhibitory promiscuity	-	0.9045	90.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.7155	71.55%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9658	96.58%
Skin irritation	+	0.8540	85.40%
Skin corrosion	-	0.8330	83.30%
Ames mutagenesis	-	0.5054	50.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7190	71.90%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	+	0.9333	93.33%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5392	53.92%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.7104	71.04%
Acute Oral Toxicity (c)	III	0.8220	82.20%
Estrogen receptor binding	-	0.9269	92.69%
Androgen receptor binding	-	0.9232	92.32%
Thyroid receptor binding	-	0.8738	87.38%
Glucocorticoid receptor binding	-	0.9382	93.82%
Aromatase binding	-	0.8830	88.30%
PPAR gamma	-	0.8773	87.73%
Honey bee toxicity	-	0.9195	91.95%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6897	68.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.34%	89.63%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.82%	89.34%
CHEMBL4072	P07858	Cathepsin B	89.79%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.68%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.93%	97.29%
CHEMBL1907	P15144	Aminopeptidase N	81.63%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.92%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.38%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.36%	100.00%

Plants that contains it

• Azadirachta indica
• Chaenomeles sinensis
• Melia azedarach

Cross-Links

• PubChem: 31245
• NPASS: NPC287782
• LOTUS: LTS0013114
• wikiData: Q27162196