Diisobutyl adipate

Details

• Internal ID: c97246b5-a897-4479-9cea-cb6187ac66b2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: bis(2-methylpropyl) hexanedioate
• SMILES (Canonical): CC(C)COC(=O)CCCCC(=O)OCC(C)C
• SMILES (Isomeric): CC(C)COC(=O)CCCCC(=O)OCC(C)C
• InChI: InChI=1S/C14H26O4/c1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h11-12H,5-10H2,1-4H3
• InChI Key: RDOFJDLLWVCMRU-UHFFFAOYSA-N
• Popularity: 72 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₄
• Molecular Weight: 258.35 g/mol
• Exact Mass: 258.18310931 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• 141-04-8
• Bis(2-methylpropyl) hexanedioate
• Isobutyl adipate
• Adipic acid, diisobutyl ester
• Ftaflex DIBA
• Hexanedioic acid, bis(2-methylpropyl) ester
• Plasthall DIBA
• Adipic acid bis(2-methylpropyl) ester
• Diisobutyl hexanedioate
• Adipic Acid Diisobutyl Ester
• Hexanedioic acid, 1,6-bis(2-methylpropyl) ester
• NSC 6343
• HSDB 345
• Hexanedioic acid, diisobutyl ester
• EINECS 205-450-3
• UNII-8OPY05ZY7S
• BRN 1791084
• 8OPY05ZY7S
• AI3-00995
• CCRIS 8265
• DTXSID9036690
• CHEBI:34708
• NSC-6343
• 1,6-bis(2-methylpropyl) hexanedioate
• 4-02-00-01962 (Beilstein Handbook Reference)
• MFCD00053722
• Di-iso-butyl adipate
• Adipic acid diisobutyl
• CRODAMOL DIBA
• MATLUBE DIBA
• DUB DIBA
• KAK DIBA
• DBE-IB (Salt/Mix)
• Diisobutyl adipate, 99%
• Bis(2-methylpropyl) ester
• SCHEMBL42941
• AEC DIISOBUTYL ADIPATE
• HALLTRESS DIBA SPECIAL
• BIDD:ER0364
• di(2-methyl-1-propyl) adipate
• CHEMBL3184260
• DTXCID7016690
• FEMA NO. 4475
• DIISOBUTYL ADIPATE [HSDB]
• DIISOBUTYL ADIPATE [INCI]
• NSC6343
• Tox21_300353
• LMFA07010834
• ADIPIC ACID DI-ISO-BUTYL ESTER
• AKOS015839639
• Diisobutyl adipate, analytical standard
• Adipic acid, bis(2-methylpropyl) ester
• NCGC00248003-01
• NCGC00254278-01
• CAS-141-04-8
• A0706
• CS-0090816
• FT-0621918
• D97831
• Q27116236
• 68954-45-0

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9489	94.89%
Caco-2	+	0.7758	77.58%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8790	87.90%
OATP2B1 inhibitior	-	0.8458	84.58%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8781	87.81%
P-glycoprotein inhibitior	-	0.7772	77.72%
P-glycoprotein substrate	-	0.9590	95.90%
CYP3A4 substrate	-	0.6444	64.44%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9419	94.19%
CYP2C9 inhibition	-	0.8662	86.62%
CYP2C19 inhibition	-	0.9042	90.42%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	-	0.9283	92.83%
CYP2C8 inhibition	-	0.9933	99.33%
CYP inhibitory promiscuity	-	0.9303	93.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5866	58.66%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	+	0.9142	91.42%
Eye irritation	+	0.6825	68.25%
Skin irritation	-	0.8815	88.15%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7564	75.64%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5474	54.74%
skin sensitisation	-	0.6902	69.02%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6483	64.83%
Acute Oral Toxicity (c)	IV	0.6645	66.45%
Estrogen receptor binding	-	0.7843	78.43%
Androgen receptor binding	-	0.9247	92.47%
Thyroid receptor binding	-	0.7037	70.37%
Glucocorticoid receptor binding	-	0.8742	87.42%
Aromatase binding	-	0.8515	85.15%
PPAR gamma	-	0.8648	86.48%
Honey bee toxicity	-	0.9582	95.82%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9393	93.93%

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	95.82%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	84.39%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.56%	96.47%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.23%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.22%	97.29%

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 8831
• NPASS: NPC81263
• LOTUS: LTS0213646
• wikiData: Q27116236