Isoamyl acetate

Details

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Internal ID 94bce2d2-1d24-473e-8328-c06e2139ff25
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name 3-methylbutyl acetate
SMILES (Canonical) CC(C)CCOC(=O)C
SMILES (Isomeric) CC(C)CCOC(=O)C
InChI InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChI Key MLFHJEHSLIIPHL-UHFFFAOYSA-N
Popularity 3,271 references in papers

Physical and Chemical Properties

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Molecular Formula C7H14O2
Molecular Weight 130.18 g/mol
Exact Mass 130.099379685 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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3-Methylbutyl acetate
Isopentyl acetate
123-92-2
Isopentyl ethanoate
Isoamyl ethanoate
3-Methylbutyl ethanoate
Iso-amyl acetate
3-Methyl-1-butyl acetate
Amylacetic ester
I-Amyl acetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Isoamyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9940 99.40%
Caco-2 + 0.7771 77.71%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7057 70.57%
OATP2B1 inhibitior - 0.8498 84.98%
OATP1B1 inhibitior + 0.9664 96.64%
OATP1B3 inhibitior + 0.9157 91.57%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9056 90.56%
P-glycoprotein inhibitior - 0.9886 98.86%
P-glycoprotein substrate - 0.9652 96.52%
CYP3A4 substrate - 0.6453 64.53%
CYP2C9 substrate + 0.5942 59.42%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9784 97.84%
CYP2C9 inhibition - 0.9331 93.31%
CYP2C19 inhibition - 0.9397 93.97%
CYP2D6 inhibition - 0.9600 96.00%
CYP1A2 inhibition - 0.7497 74.97%
CYP2C8 inhibition - 0.9953 99.53%
CYP inhibitory promiscuity - 0.9400 94.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.5636 56.36%
Eye corrosion + 0.9873 98.73%
Eye irritation + 0.9933 99.33%
Skin irritation + 0.8091 80.91%
Skin corrosion - 0.9532 95.32%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7455 74.55%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation + 0.7520 75.20%
Respiratory toxicity - 0.9778 97.78%
Reproductive toxicity - 0.9889 98.89%
Mitochondrial toxicity - 0.9875 98.75%
Nephrotoxicity + 0.6794 67.94%
Acute Oral Toxicity (c) III 0.5591 55.91%
Estrogen receptor binding - 0.9408 94.08%
Androgen receptor binding - 0.8673 86.73%
Thyroid receptor binding - 0.9022 90.22%
Glucocorticoid receptor binding - 0.9245 92.45%
Aromatase binding - 0.9275 92.75%
PPAR gamma - 0.9504 95.04%
Honey bee toxicity - 0.9423 94.23%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity - 0.8700 87.00%
Fish aquatic toxicity + 0.6787 67.87%

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 95.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.19% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.11% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.99% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.81% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.67% 97.29%

Plants that contains it

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Cross-Links

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PubChem 31276
NPASS NPC281943
ChEMBL CHEMBL42013
LOTUS LTS0239788
wikiData Q105008347