NPs Basic Information

Name
Isoamyl acetate
Molecular Formula C7H14O2
IUPAC Name*
3-methylbutyl acetate
SMILES
CC(C)CCOC(=O)C
InChI
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
InChIKey
MLFHJEHSLIIPHL-UHFFFAOYSA-N
Synonyms
ISOAMYL ACETATE; 3-Methylbutyl acetate; Isopentyl acetate; 123-92-2; Isopentyl ethanoate; 3-Methylbutyl ethanoate; Isoamyl ethanoate; Iso-amyl acetate; 3-Methyl-1-butyl acetate; Amylacetic ester; I-Amyl acetate; Isopentyl alcohol, acetate; 3-Methyl-1-butanol acetate; 1-Butanol, 3-methyl-, acetate; 2-Methylbutyl ethanoate; Acetic acid, isopentyl ester; Acetic acid 3-methylbutyl ester; Amyl acetate, common; Acetic acid, 3-methylbutyl ester; 3-Methyl-1-butanol, acetate; FEMA No. 2055; Isoamylester kyseliny octove; NSC 9260; 1-Butanol, 3-methyl-, 1-acetate; Acetic Acid Isoamyl Ester; 3-methyl-but-1-yl acetate; 3-Methyl-1-butanyl acetate; CHEBI:31725; 3-Methyl butyl ester acetic acid; Acetic Acid 3-Methyl-Butyl Ester; NSC-9260; CH3C(O)O(CH2)2CH(CH3)2; DSSTox_CID_5453; DSSTox_RID_77792; DSSTox_GSID_25453; Z135787824; beta-Methylbutyl acetate; FEMA Number 2055; Isoamyl acetate (natural); CAS-123-92-2; CCRIS 6051; HSDB 1818; Isoamyl alcohol acetate; EINECS 204-662-3; Isoamylester kyseliny octove [Czech]; MFCD00008946; BRN 1744750; Isoamylacetat; i-pentylacetate; AI3-00576; 3-Methyl-1-butanol 1-acetate; acetate d'isoamyle; Amyl acetate ester; 3-Methylbutyl ester of acetic acid; acetate d'isopentyle; Acetic acid 3-methyl-1-butyl ester; UNII-Z135787824; Nat. Isoamyl Acetate; beta-Methyl butyl acetate; Iso Amyl Acetate Natural; acetate de 3-methylbutyle; Acetic acid, isoamyl ester; EC 204-662-3; Isopentyl ester acetic acid; .beta.-Methyl butyl acetate; In Commercial practice amyl invariably means isoamyl, unless it is prefaced by the n- for normal; SCHEMBL27086; ISOAMYL ACETATE [MI]; 4-02-00-00157 (Beilstein Handbook Reference); MLS002454411; CHEMBL42013; ISOAMYL ACETATE [FCC]; ISOAMYL ACETATE [FHFI]; ISOAMYL ACETATE [HSDB]; ISOAMYL ACETATE [INCI]; QSPL 103; acetic acid-3-methylbutyl ester; DTXSID9025453; FEMA 2055; acetic acid 3-methyl butyl ester; ISOAMYL ACETATE [WHO-DD]; NSC9260; Isopentyl acetate, LR, >=95%; HMS2270G21; WLN: 1Y1 & 2OV1; ZINC388082; Jargonelle pear essence (Salt/Mix); Tox21_201257; Tox21_300373; STL280371; Isopentyl acetate, analytical standard; AKOS000269068; Isoamyl acetate, >=95%, FCC, FG; Isopentyl acetate, anhydrous, >=99%; Isopentyl acetate, reagent grade, 98%; NCGC00091500-01; NCGC00091500-02; NCGC00091500-03; NCGC00254385-01; NCGC00258809-01; BS-19548; SMR001253743; A0033; A0264; FT-0621746; Isoamyl acetate, natural, >=97%, FCC, FG; Isopentyl acetate, SAJ first grade, >=93.0%; Isopentyl acetate, SAJ special grade, >=98.0%; A805166; Q221307; J-004996; Isopentyl acetate, 99%, cont. ca 10% other isomers; Isoamyl acetate, natural, 70% isoamyl acetate basis, >=97%
CAS 123-92-2
PubChem CID 31276
ChEMBL ID CHEMBL42013
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acid derivativ
          • Direct Parent: Carboxylic acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 130.18 ALogp: 2.0
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 9 QED Weighted: 0.547

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.151 MDCK Permeability: 0.00003230
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.147
30% Bioavailability (F30%): 0.584

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.989 Plasma Protein Binding (PPB): 43.12%
Volume Distribution (VD): 1.003 Fu: 66.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.912 CYP1A2-substrate: 0.114
CYP2C19-inhibitor: 0.205 CYP2C19-substrate: 0.75
CYP2C9-inhibitor: 0.185 CYP2C9-substrate: 0.446
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.139
CYP3A4-inhibitor: 0.02 CYP3A4-substrate: 0.261

ADMET: Excretion

Clearance (CL): 7.369 Half-life (T1/2): 0.739

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.026
Drug-inuced Liver Injury (DILI): 0.35 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.023 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.482 Carcinogencity: 0.31
Eye Corrosion: 0.971 Eye Irritation: 0.992
Respiratory Toxicity: 0.073
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000227 0.633 D0Q9HF 0.455
ENC001137 0.594 D0ZK8H 0.387
ENC000246 0.593 D04MWJ 0.316
ENC000231 0.576 D0U7BW 0.297
ENC000448 0.543 D0Q6DX 0.292
ENC000718 0.528 D00WUF 0.275
ENC000416 0.484 D0M1PQ 0.256
ENC000602 0.467 D0O6KE 0.253
ENC000377 0.464 D07ZTO 0.250
ENC000319 0.463 D0FM2P 0.250
*Note: the compound similarity was calculated by RDKIT.