Isopentyl formate

Details

• Internal ID: 65f4d4c8-c694-4fea-9778-62a9a9e4cdc4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 3-methylbutyl formate
• SMILES (Canonical): CC(C)CCOC=O
• SMILES (Isomeric): CC(C)CCOC=O
• InChI: InChI=1S/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H3
• InChI Key: XKYICAQFSCFURC-UHFFFAOYSA-N
• Popularity: 49 references in papers

Physical and Chemical Properties

• 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): 1.21
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• ISOAMYL FORMATE
• 110-45-2
• 3-Methylbutyl formate
• Isoamyl methanoate
• Isopentyl methanoate
• Isopentyl alcohol, formate
• Formic acid, isopentyl ester
• 1-Butanol, 3-methyl-, formate
• 3-Methyl-1-butyl formate
• FEMA No. 2069
• Formic Acid Isoamyl Ester
• NSC-6530
• 1-Butanol, 3-methyl-, 1-formate
• 50L53EN043
• WE(4:1(2)(3Me)/1:0)
• NSC 6530
• EINECS 203-769-2
• BRN 1739893
• Isoamylformiat
• AI3-15291
• 3-Methyl-1-butanol 1-formate
• UNII-50L53EN043
• iso-Amyl Formate
• 1-Butanol, formate
• formic acid isopentyl ester
• SCHEMBL93241
• ISOAMYL FORMATE [MI]
• ISOAMYL FORMATE [FCC]
• ISOAMYL FORMATE [FHFI]
• Isopentyl formate, >=95.0%
• Isoamyl formate, >=97%, FG
• WLN: VHO2Y1 & 1
• CHEBI:31726
• DTXSID00861734
• NSC6530
• XKYICAQFSCFURC-UHFFFAOYSA-N
• LMFA07010575
• MFCD00021049
• AKOS008996496
• FORMIC ACID, 3-METHYLBUTYL ESTER
• F0054
• FT-0627330
• J-002428
• Q15726046
• InChI=1/C6H12O2/c1-6(2)3-4-8-5-7/h5-6H,3-4H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.6767	67.67%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7632	76.32%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.9468	94.68%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9628	96.28%
P-glycoprotein inhibitior	-	0.9902	99.02%
P-glycoprotein substrate	-	0.9592	95.92%
CYP3A4 substrate	-	0.6447	64.47%
CYP2C9 substrate	-	0.5641	56.41%
CYP2D6 substrate	-	0.8245	82.45%
CYP3A4 inhibition	-	0.9854	98.54%
CYP2C9 inhibition	-	0.9425	94.25%
CYP2C19 inhibition	-	0.9321	93.21%
CYP2D6 inhibition	-	0.9638	96.38%
CYP1A2 inhibition	-	0.6569	65.69%
CYP2C8 inhibition	-	0.9928	99.28%
CYP inhibitory promiscuity	-	0.9459	94.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5931	59.31%
Eye corrosion	+	0.9961	99.61%
Eye irritation	+	0.9908	99.08%
Skin irritation	+	0.8490	84.90%
Skin corrosion	-	0.8528	85.28%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6652	66.52%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7775	77.75%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6684	66.84%
Acute Oral Toxicity (c)	IV	0.6291	62.91%
Estrogen receptor binding	-	0.9224	92.24%
Androgen receptor binding	-	0.9025	90.25%
Thyroid receptor binding	-	0.8374	83.74%
Glucocorticoid receptor binding	-	0.8937	89.37%
Aromatase binding	-	0.8908	89.08%
PPAR gamma	-	0.9253	92.53%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.6576	65.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.33%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.20%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	85.07%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	82.35%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.19%	96.47%

Plants that contains it

• Coleus paniculatus

Cross-Links

• PubChem: 8052
• LOTUS: LTS0120350
• wikiData: Q15726046