Molecular Weight of 3-Methyl-1-butanol (C5H12O)
Identification of 3-Methyl-1-butanol Chemical Compound
Chemical Formula | C5H12O |
---|---|
Molecular Weight | 88.14818 g/mol |
IUPAC Name | 3-methylbutan-1-ol |
SMILES String | CC(C)CCO |
InChI | InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 |
InChIKey | PHTQWCKDNZKARW-UHFFFAOYSA-N |
Molecular Weight Description
The 3-Methyl-1-butanol molecule consists of 12 Hydrogen atom(s), 5 Carbon atom(s), and 1 Oxygen atom(s) - a total of 18 atom(s). The molecular weight of 3-Methyl-1-butanol is determined by the sum of the atomic weights of each constituent element multiplied by the number of atoms, which is calculated to be:
$$ 88.14818 · \frac{g}{mol} $$
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.
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- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 3-Methyl-1-butanol Molecule
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Structure Data File (SDF/MOL File) of 3-Methyl-1-butanol
The structure data file (SDF/MOL File) of 3-Methyl-1-butanol is available for download in the SDF page of 3-Methyl-1-butanol, which provides the information on atoms, bonds, connectivity and coordinates of 3-Methyl-1-butanol. The 3-Methyl-1-butanol structure data file can be imported to most of the chemistry-related software, providing three-dimensional visualization and further analysis.
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Chemical structure of 3-Methyl-1-butanol
The molecular structure image of 3-Methyl-1-butanol is available in chemical structure page of 3-Methyl-1-butanol, which provides the molecular geometry information, i.e., the spatial arrangement of atoms in 3-Methyl-1-butanol and the chemical bonds that hold the atoms together.
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Chemical formula of 3-Methyl-1-butanol
The molecular formula of 3-Methyl-1-butanol is given in chemical formula page of 3-Methyl-1-butanol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 3-Methyl-1-butanol
In addition to the molecular weight information, the structural information of 3-Methyl-1-butanol in a textual expression is available via InChi. The full standard InChI of 3-Methyl-1-butanol is given below:
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
It can provide a way to encode the molecular information of 3-Methyl-1-butanol 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 3-Methyl-1-butanol is:
InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N
It may allow easier web searches for 3-Methyl-1-butanol. The InChIKey, however, needs to be linked to the full InChI as well in order to get back to the original structure of the 3-Methyl-1-butanol as the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 3-Methyl-1-butanol
There may be different names of the 3-Methyl-1-butanol compound depending on the various situations of industrial applications, which are given below including the registry numbers if available:
- BBV-46883682
- 3-Methylbutanol, p.a., ACS reagent, reag. ISO, reag. Ph. Eur., 98.5%
- 3-Methyl-1-butanol, United States Pharmacopeia (USP) Reference Standard
- 3-Methylbutanol, BioUltra, for molecular biology, >=99.0% (GC)
- 3-Methylbutanol, puriss. p.a., ACS reagent, >=98.5% (GC)
- 3-Methylbutanol, BioReagent, for molecular biology, >=98.5%
- Z955123582
- F0001-0367
- I14-14690
- 3-Methyl-1-butanol, JIS special grade, >=98.0%
- 3-Methyl-1-butanol, ACS, 98.5% min. 500ml
- 3-Methyl-1-butanol, SAJ first grade, >=96.0%
- NATURAL ISOAMYL ALCOHOL - TECHNICAL GRADE
- 3-Methyl-1-butanol, ReagentPlus(R), >=99%
- 3-Methyl-1-butanol, biotech. grade, >=99%
- 3-Methyl-1-butanol, ACS reagent, >=98.5%
- I0289
- 3-Methyl-1-butanol, technical grade, 95%
- 3-Methyl-1-butanol, reagent grade, 98%
- CAS-123-51-3
- 3-Methyl-1-butanol, anhydrous, >=99%
- 3-Methyl-1-butanol, analytical standard
- TRA-0206228
- Isoamyl alcohol, natural, >=98%, FG
- 3-Methyl-1-butanol, p.a., 99.8%
- 3-Methyl-1-butanol, mixture of isomers
- RTR-003692
- NATURAL ISOAMYL ALCOHOL P & F
- 3-Methyl-1-butanol, LR, >=98%
- LMFA05000108
- ANW-18132
- 7340AF
- 3-Methylbutanol, analytical standard
- Isoamyl alcohol (3-methyl butanol)
- 3-METHYL-1-BUTANOL, REAG
- 6423-06-9 (magnesium salt)
- HMDB06007
- Isoamyl alcohol, >=98%, FG
- Jsp001579
- 123-51-3 (Parent)
- QSPL 002
- 3-Methyl-1-butanol, 98%
- ISOAMYL ALCOHOL, ACS
- DEM9NIT1J4
- 6423-06-9
- Butanol, 3-methyl-
- 3-methylbutane-1-ol
- 3-methyl 1-butanol
- potato-spirit oil
- 3-methyl butanol
- 3-methylbutanoI
- Isopentylalkohol
- isopentylalcohol
- isoamyl-alcohol
- Isopentyl alcohol (8CI)
- Magnesium bis(3-methylbutan-1-olate)
- Isoamyl alcohol (primary and secondary)
- MFCD00002934
- 3-METHYL-BUTAN-(1)-OL
- Huile de fusel
- Fuseloel
- Butan-1-ol, 3-methyl
- 3-Methyl-Butan-1-Ol
- Methyl-3-butan-1-ol
- FEMA No. 2057
- 3-Metil-butanolo [Italian]
- Alcool isoamylique [French]
- 3-methyl-Butanol
- Iso-amylalkohol [German]
- Amylowy alkohol [Polish]
- Alcool amilico [Italian]
- Isoamyl alkohol [Czech]
- FEMA Number 2057
- Isoamyl alcohol, primary
- 1-Hydroxy-3-Methylbutane
- Isoamyl alcohol (natural)
- isopentan-1-ol
- i-Amyl Alcohol
- 3-Metil-butanolo
- Primary isoamyl alcohol
- Isoamyl alkohol
- Amylowy alkohol
- Alcool amilico
- Fermentation amyl alcohol
- Alcool isoamylique
- ISOAMYLALCOHOL
- 2-Methyl-4-butanol
- Iso-amyl alcohol
- Isobutyl carbinol
- Iso-amylalkohol
- Fusel Oil
- Isobutylcarbinol
- Isoamylol
- 1-Butanol, 3-methyl-
- 123-51-3
- 3-Methylbutanol
- Isopentanol
- Isopentyl alcohol
- Isoamyl alcohol
- 3-Methyl-1-butanol
3-Methyl-1-butanol Identification Summary Frequently Asked Questions (FAQs)
What’s the formula of 3-Methyl-1-butanol? |
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C5H12O |
How many atoms and what are the elements in the 3-Methyl-1-butanol molecule? |
18 atom(s) - 12 Hydrogen atom(s), 5 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what types of bonds are in the 3-Methyl-1-butanol structure? |
17 bond(s) - 5 non-H bond(s), 2 rotatable bond(s), 1 hydroxyl group(s), and 1 primary alcohol(s) |
What’s the molar mass of 3-Methyl-1-butanol? |
88.14818 g/mol |
What’s the SMILES format of 3-Methyl-1-butanol? |
CC(C)CCO |
What’s the InChI format of 3-Methyl-1-butanol? |
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 |
What’s the InChIKey string of 3-Methyl-1-butanol? |
PHTQWCKDNZKARW-UHFFFAOYSA-N |
3393
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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).