Sec-Butyl acetate
PubChem CID: 7758
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| Compound Synonyms | SEC-BUTYL ACETATE, 105-46-4, dl-sec-Butyl acetate, 2-Butyl acetate, butan-2-yl acetate, Acetic acid, 1-methylpropyl ester, 1-Methylpropyl acetate, sec-Butyl ethanoate, 1-Methylpropyl ethanoate, Acetic acid, sec-butyl ester, 2-Butanol acetate, sec-Butyl alcohol acetate, Acetic acid, 2-butoxy ester, Acetate de butyle secondaire, Acetic acid secondary butyl ester, NSC 8034, HSDB 673, UNII-UVH2QII6CG, UVH2QII6CG, EINECS 203-300-1, BRN 1720689, 2-ACETOXYBUTANE, NSC-8034, CH3COOCH(CH3)C2H5, SEC-BUTYL ACETATE [MI], DTXSID0047612, 4-02-00-00148 (Beilstein Handbook Reference), sec-?Butyl Acetate, 2-BUTYL ACETATE, (+/-)-, SEC-BUTYL ACETATE, (+/-)-, 1-METHYLPROPYL ETHANOATE [HSDB], SEC-BUTYL ACETATE DL-FORM [MI], Gelva, Acetate de butyle secondaire [French], Acetic Acid sec-Butyl Ester, butyl ester, b-butyl acetate, secbutyl acetate, 2butyl acetate, sec-Butyl ester of acetic acid, 2Butanol acetate, secButyl ethanoate, 1Methylpropyl acetate, Polyvinyl acetic acid, 1Methylpropyl ethanoate, secButyl alcohol acetate, sec-Butyl acetate, 99%, Acetic acid, 2butoxy ester, Acetic acid, secbutyl ester, Acetic acid-sec-butyl ester, Acetic acid, 2-butyl ester, SCHEMBL26183, DTXCID8027612, Acetic acid, 1methylpropyl ester, NSC8034, SEC-BUTYL ACETATE [INCI], SEC-BUTYL ACETATE DL-FORM, WLN: 2Y1 & OV1, sec-Butyl acetate (ACGIH:OSHA), MFCD00009328, AKOS015915371, Acetic acid, 1-methylpropyl ester (9CI), LS-13181, A0025, NS00020048, Butyl acetates [UN1123] [Flammable liquid], Q421143, 203-300-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCOC=O)C)))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 78.6 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butan-2-yl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DCKVNWZUADLDEH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8333333333333334 |
| Logs | -0.332 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.786 |
| Synonyms | 2-butyl acetate, sec-butyl acetate |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Sec-Butyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 116.16 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.4457919999999997 |
| Inchi | InChI=1S/C6H12O2/c1-4-5(2)8-6(3)7/h5H,4H2,1-3H3 |
| Smiles | CCC(C)OC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643781 - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Baicalensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643741 - 3. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700276 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all