SDF/Mol File of (1S)-1-(tert-butylperoxy)propan-1-ol (C7H16O3)
Identification of (1S)-1-(tert-butylperoxy)propan-1-ol Chemical Compound
| Chemical Formula | C7H16O3 |
|---|---|
| Molecular Weight | 148.20014 g/mol |
| IUPAC Name | (1S)-1-(tert-butylperoxy)propan-1-ol |
| SMILES String | CCC(O)OOC(C)(C)C |
| InChI | InChI=1S/C7H16O3/c1-5-6(8)9-10-7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1 |
| InChIKey | AIARYZVJXASFED-LURJTMIESA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of (1S)-1-(tert-butylperoxy)propan-1-ol is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of (1S)-1-(tert-butylperoxy)propan-1-ol molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying (1S)-1-(tert-butylperoxy)propan-1-ol Molecule
-
Chemical structure of (1S)-1-(tert-butylperoxy)propan-1-ol
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of (1S)-1-(tert-butylperoxy)propan-1-ol is available in chemical structure page of (1S)-1-(tert-butylperoxy)propan-1-ol, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of (1S)-1-(tert-butylperoxy)propan-1-ol
The molecular weight of (1S)-1-(tert-butylperoxy)propan-1-ol is available in molecular weight page of (1S)-1-(tert-butylperoxy)propan-1-ol, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of (1S)-1-(tert-butylperoxy)propan-1-ol
The chemical formula of (1S)-1-(tert-butylperoxy)propan-1-ol is given in chemical formula page of (1S)-1-(tert-butylperoxy)propan-1-ol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of (1S)-1-(tert-butylperoxy)propan-1-ol
An alternative way of expressing structural information in text format is InChI. The full standard InChI of (1S)-1-(tert-butylperoxy)propan-1-ol is:
InChI=1S/C7H16O3/c1-5-6(8)9-10-7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1
It can provide a standard way to encode the molecular information of (1S)-1-(tert-butylperoxy)propan-1-ol to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of (1S)-1-(tert-butylperoxy)propan-1-ol is:
InChIKey=AIARYZVJXASFED-LURJTMIESA-N
The InChIKey may allow easier web searches for (1S)-1-(tert-butylperoxy)propan-1-ol, but it needs to be linked to the full InChI to get back to the original structure of the (1S)-1-(tert-butylperoxy)propan-1-ol since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of (1S)-1-(tert-butylperoxy)propan-1-ol
The (1S)-1-(tert-butylperoxy)propan-1-ol compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of (1S)-1-(tert-butylperoxy)propan-1-ol including the registry numbers are listed below, if available:
None available.
(1S)-1-(tert-butylperoxy)propan-1-ol Identification Summary Frequently Asked Questions (FAQs)
| What’s the (1S)-1-(tert-butylperoxy)propan-1-ol formula? |
|---|
| C7H16O3 |
| How many atoms and what elements are included in the (1S)-1-(tert-butylperoxy)propan-1-ol molecule? |
| 26 atom(s) - 16 Hydrogen atom(s), 7 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the (1S)-1-(tert-butylperoxy)propan-1-ol structure? |
| 25 bond(s) - 9 non-H bond(s), 4 rotatable bond(s), and 1 hydroxyl group(s) |
| What’s the (1S)-1-(tert-butylperoxy)propan-1-ol’s molar mass? |
| 148.20014 g/mol |
| What’s the SMILES structure of (1S)-1-(tert-butylperoxy)propan-1-ol? |
| CCC(O)OOC(C)(C)C |
| What’s the InChI code of (1S)-1-(tert-butylperoxy)propan-1-ol? |
| InChI=1S/C7H16O3/c1-5-6(8)9-10-7(2,3)4/h6,8H,5H2,1-4H3/t6-/m0/s1 |
| What’s the InChIKey format of (1S)-1-(tert-butylperoxy)propan-1-ol? |
| AIARYZVJXASFED-LURJTMIESA-N |
22
The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).