Isoamyl propionate

Details

• Internal ID: 0b45a0a9-abe6-4f8c-9971-054196c3328b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 3-methylbutyl propanoate
• SMILES (Canonical): CCC(=O)OCCC(C)C
• SMILES (Isomeric): CCC(=O)OCCC(C)C
• InChI: InChI=1S/C8H16O2/c1-4-8(9)10-6-5-7(2)3/h7H,4-6H2,1-3H3
• InChI Key: XAOGXQMKWQFZEM-UHFFFAOYSA-N
• Popularity: 78 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 105-68-0
• 3-Methylbutyl propanoate
• ISOAMYL PROPANOATE
• Isopentyl propionate
• 3-Methylbutyl propionate
• Isopentyl propanoate
• Isopentyl alcohol, propionate
• 1-Butanol, 3-methyl-, propanoate
• iso-Pentyl propionate
• Propionic acid, isopentyl ester
• 3-Methyl-1-butyl propanoate
• 1-Butanol, 3-methyl-, 1-propanoate
• FEMA No. 2082
• NSC 7932
• Isoamyl propionate (natural)
• iso-Amyl n-propionate
• EINECS 203-322-1
• BRN 1747359
• Propionic Acid Isoamyl Ester
• AI3-33594
• UNII-2A8739M82Z
• NSC-7932
• 2A8739M82Z
• WE(4:0(3Me)/3:0)
• propanoato isoamilo
• propionato de amilo
• Propionate d'isoamyle
• propionato de isoamilo
• Propionic acid isoamyl
• 1-Butanol, propanoate
• propanoato de isopentilo
• 3-metilbutilo propionato
• 3-propanoato metilbutilo
• 3-methyl butyl propanoate
• alcohol isopentilo, propionato
• propionic acid isopentyl ester
• AMYL PROPIONATE [FCC]
• SCHEMBL126952
• 3-Methyl-1-butanol propanoate
• 3-metil-1-butanol, propanoato
• DTXSID5047613
• CHEBI:87419
• FEMA 2082
• NATURAL ISOAMYL PROPIONATE
• ISOAMYL PROPIONATE [FHFI]
• NSC7932
• XAOGXQMKWQFZEM-UHFFFAOYSA-N
• 1-butanol, 3-metil-, propanoato
• 1-butanol, 3-metil-1-propanoato
• LMFA07010573
• MFCD00048611
• Propionic acid isopentyl ester (6CI)
• AKOS015907837
• 1-Butanol 3-methyl-propanoate (9CI)
• Isopentyl alcohol propionate (7CI8CI)
• LS-2362
• Isoamyl propionate, >=98%, FCC, FG
• FT-0627324
• I0677
• Isoamyl propionate, natural, >=98%, FCC, FG
• Q10869280

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9046	90.46%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9563	95.63%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8726	87.26%
P-glycoprotein inhibitior	-	0.9866	98.66%
P-glycoprotein substrate	-	0.9392	93.92%
CYP3A4 substrate	-	0.6130	61.30%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.9226	92.26%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.6515	65.15%
CYP2C8 inhibition	-	0.9730	97.30%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	+	0.9667	96.67%
Eye irritation	+	0.9825	98.25%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9949	99.49%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6565	65.65%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.7240	72.40%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.6062	60.62%
Acute Oral Toxicity (c)	III	0.8938	89.38%
Estrogen receptor binding	-	0.9660	96.60%
Androgen receptor binding	-	0.9182	91.82%
Thyroid receptor binding	-	0.8817	88.17%
Glucocorticoid receptor binding	-	0.9238	92.38%
Aromatase binding	-	0.9387	93.87%
PPAR gamma	-	0.9407	94.07%
Honey bee toxicity	-	0.9621	96.21%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9587	95.87%

Targets

Proven Targets:

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	96.30%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.41%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.19%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.10%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.07%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.06%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	83.20%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.27%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	81.04%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.90%	90.71%

Plants that contains it

• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Humulus lupulus

Cross-Links

• PubChem: 7772
• NPASS: NPC307837