NPs Basic Information

Name
Butyl acetate
Molecular Formula C6H12O2
IUPAC Name*
butyl acetate
SMILES
CCCCOC(=O)C
InChI
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
InChIKey
DKPFZGUDAPQIHT-UHFFFAOYSA-N
Synonyms
Butyl acetate; N-BUTYL ACETATE; 123-86-4; Acetic acid, butyl ester; Butyl ethanoate; 1-Butyl acetate; Acetic Acid Butyl Ester; n-Butylacetate; n-Butyl ethanoate; Butylacetat; Acetic acid n-butyl ester; Acetate de butyle; Butylacetaten; 1-acetoxybutane; Octan n-butylu; Butyle (acetate de); Butylester kyseliny octove; Butyl ester of acetic acid; NSC 9298; Butile(acetati di); 1-Butanol, acetate; MFCD00009445; CH3COO(CH2)3CH3; n-Butyl acetate, HPLC Grade; CHEBI:31328; NSC-9298; 1-Butylacetate; 464P5N1905; Butyl acetate, n-; Butylacetat [German]; Butylacetaten [Dutch]; Octan n-butylu [Polish]; n-Butyl acetate (natural); Acetate de butyle [French]; Butyle (acetate de) [French]; Butile (acetati di); CCRIS 2287; HSDB 152; Butile (acetati di) [Italian]; Butylester kyseliny octove [Czech]; EINECS 204-658-1; BRN 1741921; ACETIC ACID,BUTYL ESTER; AI3-00406; nBuOAc; acetic acid butyl; AcOBu; BuOAc; UNII-464P5N1905; n-BuOAc; Butyle(acetate de); Essigsaeurebutylester; normal-butyl acetate; Nat. Butyl Acetate; Essigsaeure-n-butylester; Butyl ester, acetic acid; DSSTox_CID_1982; EC 204-658-1; Acetic acid, n-butyl ester; BUTYL ACETATE [FCC]; DSSTox_RID_76441; DSSTox_GSID_21982; SCHEMBL14969; BUTYL ACETATE [FHFI]; BUTYL ACETATE [INCI]; 4-02-00-00143 (Beilstein Handbook Reference); WLN: 4OV1; N-BUTYL ACETATE [MI]; n-Butyl acetate, ACS reagent; BUTYL ACETATE [MART.]; BUTYL ESTER ACETIC ACID; Butyl acetate, AR, 99.5%; Butyl acetate, LR, >=98%; CHEMBL284391; BUTYL ACETATE [USP-RS]; N-BUTYL ACETATE [HSDB]; DTXSID3021982; FEMA NO. 2174; Butyl Acetate (Fragrance Grade); Butyl Acetate Reagent ACS Grade; Butyl Acetate (Industrial Grade); n-Butyl acetate Biochemical grade; NSC9298; Butyl acetate, ampule of 100 mg; Butyl acetate, analytical standard; Butyl acetate, anhydrous, >=99%; AMY11075; ZINC1699905; Butyl acetate, for HPLC, 99.7%; n-Butyl acetate, analytical standard; Tox21_201052; n-Butyl acetate, Semiconductor Grade; STL282735; Butyl acetate, >=99%, FCC, FG; AKOS000120198; Butyl acetate, natural, >=98%, FG; Butyl acetate, ACS reagent, >=99.5%; Butyl acetate, ReagentPlus(R), 99.5%; NCGC00091573-01; NCGC00091573-02; NCGC00258605-01; CAS-123-86-4; Butyl acetate, puriss. p.a., ACS reagent; A0024; A0228; Butyl acetate, SAJ first grade, >=98.0%; FT-0621752; Butyl acetate, JIS special grade, >=99.0%; EN300-21265; n-Butylacetate 100 microg/mL in Acetonitrile; n-Butyl acetate [UN1123] [Flammable liquid]; A805161; Q411073; J-004991; J-519958; Q-200771; TRIBUTYL ACETYLCITRATE IMPURITY E [EP IMPURITY]; F0001-0371; Butyl acetate, >=99.5%, suitable for atomic absorption spectrometry; Butyl acetate, United States Pharmacopeia (USP) Reference Standard; Butyl acetate, Pharmaceutical Secondary Standard; Certified Reference Material; 8JZ
CAS 123-86-4
PubChem CID 31272
ChEMBL ID CHEMBL284391
*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

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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

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NPs Physi-Chem Properties

Molecular Weight: 116.16 ALogp: 1.8
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 0
Heavy Atoms: 8 QED Weighted: 0.415

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.215 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0.001 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.812
30% Bioavailability (F30%): 0.946

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 37.46%
Volume Distribution (VD): 0.906 Fu: 76.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.939 CYP1A2-substrate: 0.278
CYP2C19-inhibitor: 0.256 CYP2C19-substrate: 0.684
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.226
CYP2D6-inhibitor: 0.037 CYP2D6-substrate: 0.249
CYP3A4-inhibitor: 0.019 CYP3A4-substrate: 0.254

ADMET: Excretion

Clearance (CL): 7.221 Half-life (T1/2): 0.778

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.018
Drug-inuced Liver Injury (DILI): 0.229 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.554 Carcinogencity: 0.272
Eye Corrosion: 0.977 Eye Irritation: 0.991
Respiratory Toxicity: 0.095
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.