Butyl acetate

Details

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Internal ID 53a6a29f-db72-46f4-8010-d8bb3ed41507
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name butyl acetate
SMILES (Canonical) CCCCOC(=O)C
SMILES (Isomeric) CCCCOC(=O)C
InChI InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChI Key DKPFZGUDAPQIHT-UHFFFAOYSA-N
Popularity 4,832 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 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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N-BUTYL ACETATE
123-86-4
Acetic acid, butyl ester
Butyl ethanoate
1-Butyl acetate
Acetic Acid Butyl Ester
n-Butylacetate
n-Butyl ethanoate
Butylacetat
Acetic acid n-butyl ester
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Butyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 + 0.8740 87.40%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6303 63.03%
OATP2B1 inhibitior - 0.8409 84.09%
OATP1B1 inhibitior + 0.9430 94.30%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9288 92.88%
P-glycoprotein inhibitior - 0.9871 98.71%
P-glycoprotein substrate - 0.9741 97.41%
CYP3A4 substrate - 0.6392 63.92%
CYP2C9 substrate - 0.7977 79.77%
CYP2D6 substrate - 0.8679 86.79%
CYP3A4 inhibition - 0.9688 96.88%
CYP2C9 inhibition - 0.9411 94.11%
CYP2C19 inhibition - 0.9213 92.13%
CYP2D6 inhibition - 0.9408 94.08%
CYP1A2 inhibition + 0.5111 51.11%
CYP2C8 inhibition - 0.9602 96.02%
CYP inhibitory promiscuity - 0.8855 88.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6127 61.27%
Eye corrosion + 0.9901 99.01%
Eye irritation + 0.9931 99.31%
Skin irritation + 0.7942 79.42%
Skin corrosion - 0.8900 89.00%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7401 74.01%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation + 0.6907 69.07%
Respiratory toxicity - 1.0000 100.00%
Reproductive toxicity - 0.9778 97.78%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.8073 80.73%
Acute Oral Toxicity (c) III 0.5153 51.53%
Estrogen receptor binding - 0.9364 93.64%
Androgen receptor binding - 0.7855 78.55%
Thyroid receptor binding - 0.9087 90.87%
Glucocorticoid receptor binding - 0.9392 93.92%
Aromatase binding - 0.9195 91.95%
PPAR gamma - 0.9336 93.36%
Honey bee toxicity - 0.9902 99.02%
Biodegradation + 1.0000 100.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7179 71.79%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3577 P00352 Aldehyde dehydrogenase 1A1 18869.9 nM
Potency
via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.50% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.48% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.38% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.96% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.17% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.08% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.63% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.43% 96.00%

Cross-Links

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PubChem 31272
NPASS NPC3693
ChEMBL CHEMBL284391
LOTUS LTS0047300
wikiData Q411073