Isobutyl acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	8a3caf71-d161-4aa0-ae7b-000c822088d8
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name	2-methylpropyl acetate
SMILES (Canonical)	CC(C)COC(=O)C
SMILES (Isomeric)	CC(C)COC(=O)C
InChI	InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI Key	GJRQTCIYDGXPES-UHFFFAOYSA-N
Popularity	784 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₂O₂
Molecular Weight	116.16 g/mol
Exact Mass	116.083729621 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	1.80
Atomic LogP (AlogP)	1.21
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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110-19-0

2-Methylpropyl acetate

Isobutyl ethanoate

Acetic acid, 2-methylpropyl ester

2-Methyl-1-propyl acetate

2-Methylpropyl ethanoate

Acetic acid, isobutyl ester

Acetate d'isobutyle

iso-butyl acetate

Isobutylacetat

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	-	0.5708	57.08%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7279	72.79%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9608	96.08%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8963	89.63%
P-glycoprotein inhibitior	-	0.9689	96.89%
P-glycoprotein substrate	-	0.9792	97.92%
CYP3A4 substrate	-	0.6995	69.95%
CYP2C9 substrate	-	0.6168	61.68%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.9857	98.57%
CYP2C9 inhibition	-	0.9431	94.31%
CYP2C19 inhibition	-	0.9508	95.08%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.8137	81.37%
CYP2C8 inhibition	-	0.9970	99.70%
CYP inhibitory promiscuity	-	0.9360	93.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5557	55.57%
Carcinogenicity (trinary)	Non-required	0.5872	58.72%
Eye corrosion	+	0.9913	99.13%
Eye irritation	+	0.9901	99.01%
Skin irritation	+	0.8440	84.40%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7815	78.15%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5401	54.01%
skin sensitisation	+	0.6988	69.88%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6487	64.87%
Acute Oral Toxicity (c)	IV	0.6227	62.27%
Estrogen receptor binding	-	0.9387	93.87%
Androgen receptor binding	-	0.8743	87.43%
Thyroid receptor binding	-	0.9393	93.93%
Glucocorticoid receptor binding	-	0.9633	96.33%
Aromatase binding	-	0.8575	85.75%
PPAR gamma	-	0.9475	94.75%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	-	0.8555	85.55%
Fish aquatic toxicity	+	0.8695	86.95%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.77%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.38%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.06%	96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Zanthoxylum bungeanum

Zanthoxylum schinifolium