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Isopropyl acetate
- Family: Plantae - Cannabaceae
- Kingdom: Plantae
- Class: Fatty Acid
| Canonical Smiles | CC(OC(=O)C)C |
|---|---|
| InChI | InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3 |
| InChIKey | JMMWKPVZQRWMSS-UHFFFAOYSA-N |
| Formula | C5H10O2 |
| HBA | 2 |
| HBD | 0 |
| MW | 102.13 |
| Rotatable Bonds | 1 |
| 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 | Celtis africana | Cannabaceae | Plantae | 266494 |
Showing of synonyms
Isopropyl acetate
108-21-4
2-Propyl acetate
2-Acetoxypropane
Isopropyl ethanoate
Isopropylacetat
Paracetat
Isopropylacetaat
Acetic Acid, isopropyl ester
1-Methylethyl acetate
Acetate d'isopropyle
Isopropylester kyseliny octove
Isopropile (acetato di)
Isopropyl (acetate d')
FEMA No. 2926
NSC 9295
CCRIS 6053
HSDB 159
Isopropyle (acetate d')
EINECS 203-561-1
UNII-1Y67AFK870
BRN 1740761
Acetic acid 1-methylethyl ester
DTXSID2025478
1Y67AFK870
NSC-9295
DTXCID605478
EC 203-561-1
4-02-00-00141 (Beilstein Handbook Reference)
ISOPROPYL ACETATE (USP-RS)
ISOPROPYL ACETATE [USP-RS]
2-propylacetate
2-METHYLETHANOATE
203-561-1
Isopropyl acetate (acgih:osha)
Propan-2-yl acetate
Acetic acid, 1-methylethyl ester
Ispropyl acetate
Acetic Acid Isopropyl Ester
Isopropile(acetato di)
Iso-propyl acetate
Sec-Propyl acetate
IPAc
Isopropyl ester of acetic acid
CH3COOCH(CH3)2
Acetic acid, 2-propyl ester
Isopropylacetaat [Dutch]
Isopropylacetat [German]
CAS-108-21-4
Acetate d'isopropyle [French]
Isopropyl (acetate d') [French]
Isopropyle (acetate d') [French]
Isopropile (acetato di) [Italian]
MFCD00008877
UN1220
ISOPROPYL ACETATE (1,1,1,3,3,3-D6)
Isopropylester kyseliny octove [Czech]
Iso-propylacetate
I-propyl acetate
AcOiPr
IPrOAc
Iso-PrOAc
So-Propyl acetate
I-PrOAc
Iso Propyl Acetate
Tri IPAC
T-IsoPropyl Acetate
T-Iso Propyl Acetate
Tri IsoPropyl Acetate
Propan-2-yl ethanoate
Isopropyl(acetate d')
Isopropylacetat(german)
Tri Iso Propyl Acetate
Isopropyl acetate, 98%
Isopropyl acetate, 99%
Acetic acid-isopropyl ester
Isopropyl acetate [UN1220] [Flammable liquid]
WLN: 1YOV1
1-Methylethyl acetate, 9CI
SCHEMBL19193
Acetic acid propan-2-yl ester
ISOPROPYL ACETATE [MI]
ISOPROPYL ACETATE [FCC]
Isopropyl acetate, >=99.6%
CHEMBL1608674
ISOPROPYL ACETATE [FHFI]
ISOPROPYL ACETATE [HSDB]
FEMA 2926
NSC9295
CHEBI:230546
Isopropyl acetate, >=99%, FCC
Tox21_201443
Tox21_303287
Isopropyl acetate, analytical standard
AKOS008949447
AT32600
UN 1220
NCGC00091731-01
NCGC00091731-02
NCGC00257073-01
NCGC00258994-01
FI153395
LS-13071
A0036
NS00005278
EN300-42702
A801824
Isopropyl acetate [UN1220] [Flammable liquid]
Q419799
Isopropyl acetate, puriss. p.a., >=99.5% (GC)
Isopropyl acetate, anhydrous, ZerO2(TM), >=99.6%
InChI=1/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H
Isopropyl acetate, United States Pharmacopeia (USP) Reference Standard
- 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]
Pubchem:
7915
Cas:
108-21-4
Zinc:
ZINC000000388088
Nmrshiftdb2:
10016816
Chembl:
CHEMBL1608674
Comptox:
DTXSID2025478
CPRiL:
40529
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.54
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.51
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.86
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.01
- Plasma Protein Binding
- 11.05
- 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
- Inhibitor
- CYP 2C9 Substrate
- Non-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
- 6.88
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.34
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.17
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.46
- 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
- 1.83
- Rat (Acute)
- 1.13
- Rat (Chronic Oral)
- 1.82
- Fathead Minnow
- 3.2
- 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
- 91.54
- Hydration Free Energy
- -2.65
- Log(D) at pH=7.4
- 1.44
- Log(P)
- 1.15
- Log S
- -0.66
- Log(Vapor Pressure)
- 1.42
- Melting Point
- -86.59
- pKa Acid
- 12.51
- pKa Basic
- 3.5
| 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 | 0.7775 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7768 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7560 |
| Sex hormone-binding globulin | P04278 | SHBG_HUMAN | Homo sapiens | 2 | 0.7368 |
| Pentaerythritol tetranitrate reductase | P71278 | P71278_ENTCL | Enterobacter cloacae | 2 | 0.7287 |
| 11-beta-hydroxysteroid dehydrogenase 1 | P28845 | DHI1_HUMAN | Homo sapiens | 2 | 0.7240 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 2 | 0.7157 |
| Cytochrome P450 | Q93H81 | Q93H81_STRAX | Streptomyces avermitilis | 2 | 0.7113 |
| Liver carboxylesterase 1 | P23141 | EST1_HUMAN | Homo sapiens | 2 | 0.7057 |
| Pyrrolysine--tRNA ligase | Q8PWY1 | PYLS_METMA | Methanosarcina mazei | 2 | 0.7051 |