Isobutyl butyrate

Details

• Internal ID: eb3b37ea-3d2c-43a6-af89-87487a2a41d4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-methylpropyl butanoate
• InChI: InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
• InChI Key: RGFNRWTWDWVHDD-UHFFFAOYSA-N
• Popularity: 98 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: 2.30
• Atomic LogP (AlogP): 1.99
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 539-90-2
• 2-Methylpropyl butanoate
• Isobutyl n-butyrate
• Butanoic acid, 2-methylpropyl ester
• Isobutyl butyrate (natural)
• EINECS 208-729-8
• UNII-827NDQ0P0W
• BRN 1747322
• 827NDQ0P0W
• iso-Butyl n-butyrate
• AI3-11267
• NSC-406938
• ISOBUTYL BUTYRATE [FCC]
• DTXSID8047557
• CHEBI:87683
• FEMA 2187
• ISOBUTYL N-BUTYRATE [MI]
• 4-02-00-00790 (Beilstein Handbook Reference)
• Isobutyl butanoic acid
• Isobutyl N-butyric acid
• Butyrate, isobutyl ester
• Butanoate, isobutyl ester
• RefChem:149077
• 2-Methylpropyl butyric acid
• 2-Methylpropyl butanoic acid
• Butanoate, methyl propyl ester
• Butanoate, 2-methylpropyl ester
• 2-Methyl-1-propyl butyric acid
• DTXCID6027557
• 208-729-8
• InChI=1/C6H10N2O/c1-2-5-3-6(4-9)8-7-5/h3,9H,2,4H2,1H3,(H,7,8
• InChI=1/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H
• RGFNRWTWDWVHDD-UHFFFAOYSA-N
• Isobutyl butanoate
• 2-Methylpropyl butyrate
• Isobutyl-n-butyrate
• BUTYRIC ACID, ISOBUTYL ESTER
• Butanoic acid, isobutyl ester
• 2-Methyl-1-propyl butyrate
• n-Butyric acid isobutyl ester
• Butyric Acid Isobutyl Ester
• FEMA No. 2187
• MFCD00027134
• NSC 406938
• Isobutyl ester of butanoic acid
• Butanoic acid, methyl propyl ester
• isobutylbutyrate
• Isobutylbutyrat
• SCHEMBL126524
• SCHEMBL127406
• SCHEMBL128938
• SCHEMBL129808
• orb2893654
• SCHEMBL2408629
• SCHEMBL9729719
• CHEMBL4648429
• WLN: 3VO1Y1&1
• butyric acid 2-methyl-propyl ester
• LMFA07010728
• NSC406938
• SBB061108
• STL280532
• Isobutyl butyrate, analytical standard
• AKOS015965026
• Isobutyl butyrate, >=98%, FCC, FG
• LS-13512
• SY052032
• B0761
• NS00012674
• ST50410264
• F87459
• Isobutyl butyrate, natural, >=98%, FCC, FG
• Q26840842

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8216	82.16%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6243	62.43%
OATP2B1 inhibitior	-	0.8323	83.23%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8637	86.37%
P-glycoprotein inhibitior	-	0.9692	96.92%
P-glycoprotein substrate	-	0.9456	94.56%
CYP3A4 substrate	-	0.6585	65.85%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9696	96.96%
CYP2C9 inhibition	-	0.8929	89.29%
CYP2C19 inhibition	-	0.9156	91.56%
CYP2D6 inhibition	-	0.9442	94.42%
CYP1A2 inhibition	-	0.7145	71.45%
CYP2C8 inhibition	-	0.9877	98.77%
CYP inhibitory promiscuity	-	0.8469	84.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	+	0.9794	97.94%
Eye irritation	+	0.9738	97.38%
Skin irritation	-	0.8318	83.18%
Skin corrosion	-	0.9895	98.95%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6639	66.39%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	+	0.6863	68.63%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.7140	71.40%
Acute Oral Toxicity (c)	III	0.8313	83.13%
Estrogen receptor binding	-	0.9720	97.20%
Androgen receptor binding	-	0.9414	94.14%
Thyroid receptor binding	-	0.8976	89.76%
Glucocorticoid receptor binding	-	0.9424	94.24%
Aromatase binding	-	0.9283	92.83%
PPAR gamma	-	0.9381	93.81%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.8999	89.99%

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	94.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.06%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	87.25%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.69%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.24%	82.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.73%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.17%	94.33%
CHEMBL299	P17252	Protein kinase C alpha	80.39%	98.03%

Plants that contains it

• Hippophae rhamnoides
• Mosla chinensis
• Zieria murphyi

Cross-Links

• PubChem: 10885
• NPASS: NPC276584
• LOTUS: LTS0146331
• wikiData: Q26840842