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Propyl acetate
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
-
Class: Lipid
- Subclass: Fatty Acid Ester
| Canonical Smiles | CCCOC(=O)C |
|---|---|
| InChI | InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 |
| InChIKey | YKYONYBAUNKHLG-UHFFFAOYSA-N |
| Formula | C5H10O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 102.13 |
| Rotatable Bonds | 2 |
| TPSA | 26.3 |
| LogP | 0.96 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 7 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 102.07 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Salix subserrata | Salicaceae | Plantae | 753747 |
| 2 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
Propyl acetate
109-60-4
N-PROPYL ACETATE
Acetic acid, propyl ester
Propyl ethanoate
1-Acetoxypropane
1-Propyl acetate
N-Propyl ethanoate
Octan propylu
Acetic acid n-propyl ester
Propylacetate
Acetate de propyle normal
N-Propyl acetate (natural)
FEMA No. 2925
Propylester kyseliny octove
NSC 72025
HSDB 161
N-propanol acetate
EINECS 203-686-1
Acetic acid, n-propyl ester
UNII-4AWM8C91G6
BRN 1740764
4AWM8C91G6
DTXSID6021901
CHEBI:40116
AI3-24156
NSC-72025
DTXCID301901
EC 203-686-1
4-02-00-00138 (Beilstein Handbook Reference)
PROPYL ACETATE (USP-RS)
PROPYL ACETATE [USP-RS]
FEMA NUMBER 2935
ACETIC ACID, N-PROPYL ETHER
203-686-1
N-propyl acetate (acgih:osha)
Acetic acid propyl ester
ACETIC ACID,PROPYL ESTER
Octan propylu [Polish]
Acetate de propyle normal [French]
Propylester kyseliny octove [Czech]
UN1276
MFCD00009372
Propyl acetate, 99%
CH3COOCH2CH2CH3
Acetic acid-n-propyl ester
Propyl ester of acetic acid
PROPYL ACETATE [MI]
SCHEMBL14991
PROPYL ACETATE [FCC]
WLN: 3OV1
CHEMBL44857
PROPYL ACETATE [FHFI]
Propyl acetate, >=99.5%
Propyl acetate, >=98%, FG
N-PROPYL ACETATE [HSDB]
N-Propyl acetate LBG-64752
Propyl acetate, analytical standard
NSC72025
Tox21_202012
STL280317
AKOS008949448
DB01670
UN 1276
NCGC00249148-01
NCGC00259561-01
CAS-109-60-4
LS-13075
DB-040874
A0044
NS00003289
Propyl acetate, natural, >=97%, FCC, FG
N-Propyl acetate [UN1276] [Flammable liquid]
Q415750
InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H
Propyl acetate, United States Pharmacopeia (USP) Reference Standard
Propyl Acetate, Pharmaceutical Secondary Standard
Certified Reference Material
- Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
- Hussain H, Badawy A, et al. (2011). Chemical constituents and antimicrobial activity of Salix subserrata. Records of Natural Products,2011,5(2),133-137. [View]
Pubchem:
7997
Cas:
109-60-4
Zinc:
ZINC000001697403
Chebi:
40116
Nmrshiftdb2:
10008913
Metabolights:
MTBLC40116
Chembl:
CHEMBL44857
Comptox:
DTXSID6021901
Drugbank:
DB01670
Pdb Ligand:
4PA
CPRiL:
175728
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.72
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.62
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.76
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.03
- Plasma Protein Binding
- 7.81
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.43
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.33
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.3
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.76
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 2.07
- Rat (Acute)
- 1.14
- Rat (Chronic Oral)
- 1.77
- Fathead Minnow
- 3.17
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 107.8
- Hydration Free Energy
- -2.93
- Log(D) at pH=7.4
- 1.25
- Log(P)
- 1.22
- Log S
- -0.87
- Log(Vapor Pressure)
- 1.11
- Melting Point
- -89.72
- pKa Acid
- 12.04
- pKa Basic
- 4.25
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8781 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8781 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7648 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7648 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7598 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7598 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7476 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7476 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7467 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7467 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7451 |
| Alpha-ketoglutarate-dependent dioxygenase FTO | Q9C0B1 | FTO_HUMAN | Homo sapiens | 2 | 0.7451 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7411 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7411 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7402 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7402 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7373 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7373 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7340 |
| TamL | D3Y1I2 | D3Y1I2_9ACTN | Streptomyces sp. 307-9 | 2 | 0.7340 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7326 |
| Muconolactone Delta-isomerase | Q8G9L0 | Q8G9L0_RHOOP | Rhodococcus opacus | 2 | 0.7326 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7265 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7265 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7261 |
| Methylketone synthase I | E0YCS2 | E0YCS2_SOLHA | Solanum habrochaites | 2 | 0.7261 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7256 |
| Transcriptional activator, LuxR/UhpA family of regulators | Q7NQP7 | Q7NQP7_CHRVO | Chromobacterium violaceum | 2 | 0.7256 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7253 |
| Phospholipase A2, major isoenzyme | P00592 | PA21B_PIG | Sus scrofa | 2 | 0.7253 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7238 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7238 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7206 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7206 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7189 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7189 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7146 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7146 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7133 |
| Carnitine O-acetyltransferase | P47934 | CACP_MOUSE | Mus musculus | 2 | 0.7133 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7110 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7110 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7096 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7096 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7077 |
| Quorum-sensing transcriptional activator | Q8XBD0 | Q8XBD0_ECO57 | Escherichia coli O157:H7 | 2 | 0.7077 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7043 |
| Reaction center protein L chain | P0C0Y7 | RCEH_RHOSH | Rhodobacter sphaeroides | 2 | 0.7043 |