2-Methylbutyraldehyde

Details

• Internal ID: 4666b9c4-d97f-4549-afbd-16a5735a35f3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Short-chain aldehydes
• IUPAC Name: 2-methylbutanal
• SMILES (Canonical): CCC(C)C=O
• SMILES (Isomeric): CCC(C)C=O
• InChI: InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
• InChI Key: BYGQBDHUGHBGMD-UHFFFAOYSA-N
• Popularity: 805 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₀O
• Molecular Weight: 86.13 g/mol
• Exact Mass: 86.073164938 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 2-METHYLBUTANAL
• 96-17-3
• Butanal, 2-methyl-
• 2-Formylbutane
• 2-Ethylpropanal
• 2-Methylbutyric aldehyde
• Butyraldehyde, 2-methyl-
• Methylethylacetaldehyde
• 2-Methyl-1-butanal
• Acetaldehyde, ethylmethyl-
• Methyl ethyl acetaldehyde
• NSC 77077
• alpha-Methylbutanal
• .alpha.-Methylbutanal
• 2-methyl butyraldehyde
• FEMA No. 2691
• alpha-Methylbutyraldehyde
• alpha-2-Methyl-n-butanal
• .alpha.-Methylbutyraldehyde
• alpha-Methylbutyric aldehyde
• CCRIS 2944
• 2-Methylbutyraldehyde (natural)
• (RS)-2-Methylbutanal
• EINECS 202-485-6
• (+/-)-2-Methylbutanal
• BRN 1633540
• (+/-)-2-methylbutyraldehyde
• .alpha.-Methylbutyric aldehyde
• UNII-47H597M1YY
• AI3-33276
• DTXSID2021818
• CHEBI:16182
• 47H597M1YY
• NSC-77077
• EC 202-485-6
• 3-01-00-02813 (Beilstein Handbook Reference)
• DTXCID201818
• CAS-96-17-3
• MFCD00006984
• 2-methyl butanal
• 2- ethyl propanal
• 2-methylbutan-1-al
• Butanal, 2-metil-
• RS)-2-Methylbutanal
• sec-C4H9CHO
• 2-methyl-butyraldehyde
• 2 - methylbutyraldehyde
• Nat.2-Methyl Butyraldehyde
• 2-Methylbutyraldehyde, 95%
• (.+/-.)-2-Methylbutanal
• WLN: VHY2&1
• 2-METHYL BUTANAL [FCC]
• CHEMBL2270060
• ACETALDEHYDE, METHYLETHYL-
• NSC77077
• STR03931
• Tox21_201242
• Tox21_302866
• 2-METHYLBUTYRALDEHYDE [FHFI]
• 2-Methylbutyraldehyde, >=95%, FG
• UN3371
• 2-Methylbutyraldehyde, natural, 98%
• AKOS009107038
• LS-2912
• NCGC00249003-01
• NCGC00256324-01
• NCGC00258794-01
• 2-Methylbutyraldehyde, analytical standard
• FT-0613025
• M0166
• EN300-26307
• C02223
• F71422
• Q15633241
• 57456-98-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7163	71.63%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4315	43.15%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9075	90.75%
OATP1B3 inhibitior	+	0.9527	95.27%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9043	90.43%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9767	97.67%
CYP3A4 substrate	-	0.7985	79.85%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.7805	78.05%
CYP3A4 inhibition	-	0.9872	98.72%
CYP2C9 inhibition	-	0.9546	95.46%
CYP2C19 inhibition	-	0.9614	96.14%
CYP2D6 inhibition	-	0.9479	94.79%
CYP1A2 inhibition	-	0.7772	77.72%
CYP2C8 inhibition	-	0.9942	99.42%
CYP inhibitory promiscuity	-	0.9134	91.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6277	62.77%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9872	98.72%
Skin irritation	+	0.8399	83.99%
Skin corrosion	-	0.9066	90.66%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7766	77.66%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6752	67.52%
skin sensitisation	+	0.9178	91.78%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.6414	64.14%
Estrogen receptor binding	-	0.9364	93.64%
Androgen receptor binding	-	0.8699	86.99%
Thyroid receptor binding	-	0.8821	88.21%
Glucocorticoid receptor binding	-	0.9261	92.61%
Aromatase binding	-	0.8652	86.52%
PPAR gamma	-	0.9158	91.58%
Honey bee toxicity	-	0.9003	90.03%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.3946	39.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.63%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.26%	89.34%
CHEMBL4072	P07858	Cathepsin B	81.78%	93.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.09%	96.00%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis
• Capsicum annuum
• Carica papaya
• Coffea arabica
• Crocus sativus
• Elettaria cardamomum
• Olea europaea
• Prunus mume
• Tamarindus indica
• Zea mays

Cross-Links

• PubChem: 7284
• NPASS: NPC304927
• LOTUS: LTS0098841
• wikiData: Q15633241