Molecular Weight of Pentanoic acid, 3,4,4-trimethyl-, (S)- (C8H16O2)
Identification of Pentanoic acid, 3,4,4-trimethyl-, (S)- Chemical Compound
Chemical Formula | C8H16O2 |
---|---|
Molecular Weight | 144.21144 g/mol |
IUPAC Name | (3S)-3,4,4-trimethylpentanoic acid |
SMILES String | CC(CC(O)=O)C(C)(C)C |
InChI | InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1 |
InChIKey | WLBGHZBIFQNGCH-LURJTMIESA-N |
Molecular Weight Description
The Pentanoic acid, 3,4,4-trimethyl-, (S)- molecule consists of 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) - a total of 26 atom(s). The molecular weight of Pentanoic acid, 3,4,4-trimethyl-, (S)- is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 144.21144 · \frac{g}{mol} $$
The exact term of the above molecular weight is “molar mass”, which is based on the atomic mass of each element. Molecular weight is actually an older term of “relative molar mass” or “molecular mass”, which is a dimensionless quantity equal to the molar mass divided by the molar mass constant defined by 1 g/mol.
Molecular masses are calculated from the standard atomic weights of each nuclide, while molar masses are calculated from the atomic mass of each element. The atomic mass takes into account the isotopic distribution of the element in a given sample.
chemical table area
Search Another Molecular Weight
Enter another compound to search for molecular weight:
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 Pentanoic acid, 3,4,4-trimethyl-, (S)- Molecule
-
Structure Data File (SDF/MOL File) of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The structure data file (SDF/MOL File) of Pentanoic acid, 3,4,4-trimethyl-, (S)- is available for download in the SDF page of Pentanoic acid, 3,4,4-trimethyl-, (S)-, which provides the information on atoms, bonds, connectivity and coordinates of Pentanoic acid, 3,4,4-trimethyl-, (S)-. The Pentanoic acid, 3,4,4-trimethyl-, (S)- structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
-
Chemical structure of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The molecular structure image of Pentanoic acid, 3,4,4-trimethyl-, (S)- is available in chemical structure page of Pentanoic acid, 3,4,4-trimethyl-, (S)-, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in Pentanoic acid, 3,4,4-trimethyl-, (S)- and the chemical bonds that hold the atoms together.
-
Chemical formula of Pentanoic acid, 3,4,4-trimethyl-, (S)-
The molecular formula of Pentanoic acid, 3,4,4-trimethyl-, (S)- is given in chemical formula page of Pentanoic acid, 3,4,4-trimethyl-, (S)-, 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 Pentanoic acid, 3,4,4-trimethyl-, (S)-
In addition to the molecular weight information, the structural information of Pentanoic acid, 3,4,4-trimethyl-, (S)- in a textual expression is available via InChi. The full standard InChI of Pentanoic acid, 3,4,4-trimethyl-, (S)- is given below:
InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1
It can provide a way to encode the molecular information of Pentanoic acid, 3,4,4-trimethyl-, (S)- 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 Pentanoic acid, 3,4,4-trimethyl-, (S)- is:
InChIKey=WLBGHZBIFQNGCH-LURJTMIESA-N
It may allow easier web searches for Pentanoic acid, 3,4,4-trimethyl-, (S)-. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the Pentanoic acid, 3,4,4-trimethyl-, (S)- as the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of Pentanoic acid, 3,4,4-trimethyl-, (S)-
There may be different names of the Pentanoic acid, 3,4,4-trimethyl-, (S)- compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- 64043-89-6
- Pentanoic acid, 3,4,4-trimethyl-, (S)-
Pentanoic acid, 3,4,4-trimethyl-, (S)- Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
---|
C8H16O2 |
How many atoms and what are the elements in the Pentanoic acid, 3,4,4-trimethyl-, (S)- molecule? |
26 atom(s) - 16 Hydrogen atom(s), 8 Carbon atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what types of bonds are in the Pentanoic acid, 3,4,4-trimethyl-, (S)- structure? |
25 bond(s) - 9 non-H bond(s), 1 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 1 carboxylic acid(s) (aliphatic), and 1 hydroxyl group(s) |
What’s the molar mass of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
144.21144 g/mol |
What’s the SMILES format of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
CC(CC(O)=O)C(C)(C)C |
What’s the InChI format of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
InChI=1S/C8H16O2/c1-6(5-7(9)10)8(2,3)4/h6H,5H2,1-4H3,(H,9,10)/t6-/m0/s1 |
What’s the InChIKey string of Pentanoic acid, 3,4,4-trimethyl-, (S)-? |
WLBGHZBIFQNGCH-LURJTMIESA-N |
495
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).