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Name |
Isoamyl acetate
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Molecular Formula | C7H14O2 | |
IUPAC Name* |
3-methylbutyl acetate
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SMILES |
CC(C)CCOC(=O)C
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InChI |
InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
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InChIKey |
MLFHJEHSLIIPHL-UHFFFAOYSA-N
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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%
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CAS | 123-92-2 | |
PubChem CID | 31276 | |
ChEMBL ID | CHEMBL42013 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.989 | Plasma Protein Binding (PPB): | 43.12% |
Volume Distribution (VD): | 1.003 | Fu: | 66.20% |
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 |
Clearance (CL): | 7.369 | Half-life (T1/2): | 0.739 |
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 |
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 |