SDF/Mol File of 2-Butoxyethyl laurate (C18H36O3)
Identification of 2-Butoxyethyl laurate Chemical Compound
Chemical Formula | C18H36O3 |
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Molecular Weight | 300.47664 g/mol |
IUPAC Name | 2-butoxyethyl dodecanoate |
SMILES String | CCCCCCCCCCCC(=O)OCCOCCCC |
InChI | InChI=1S/C18H36O3/c1-3-5-7-8-9-10-11-12-13-14-18(19)21-17-16-20-15-6-4-2/h3-17H2,1-2H3 |
InChIKey | QJENVPXXRBETHA-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-Butoxyethyl laurate 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 2-Butoxyethyl laurate 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.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-Butoxyethyl laurate Molecule
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Chemical structure of 2-Butoxyethyl laurate
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-Butoxyethyl laurate is available in chemical structure page of 2-Butoxyethyl laurate, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 2-Butoxyethyl laurate
The molecular weight of 2-Butoxyethyl laurate is available in molecular weight page of 2-Butoxyethyl laurate, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2-Butoxyethyl laurate
The chemical formula of 2-Butoxyethyl laurate is given in chemical formula page of 2-Butoxyethyl laurate, 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 2-Butoxyethyl laurate
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-Butoxyethyl laurate is:
InChI=1S/C18H36O3/c1-3-5-7-8-9-10-11-12-13-14-18(19)21-17-16-20-15-6-4-2/h3-17H2,1-2H3
It can provide a standard way to encode the molecular information of 2-Butoxyethyl laurate 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 2-Butoxyethyl laurate is:
InChIKey=QJENVPXXRBETHA-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-Butoxyethyl laurate, but it needs to be linked to the full InChI to get back to the original structure of the 2-Butoxyethyl laurate since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-Butoxyethyl laurate
The 2-Butoxyethyl laurate compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-Butoxyethyl laurate including the registry numbers are listed below, if available:
- AR-1I6914
- Lauric acid, 2-butoxyethyl ester (8CI)
- Dodecanoic acid,2-butoxyethyl ester
- Dodecanoic acid 2-butoxyethyl ester
- 2-Butoxyethyl laurate #
- Lauric acid, 2-butoxyethyl ester
- 109-37-5
- Ethylene glycol monobutyl ether laurate
- 2-Butoxyethyl laurate
- Dodecanoic acid, 2-butoxyethyl ester
2-Butoxyethyl laurate Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-Butoxyethyl laurate formula? |
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C18H36O3 |
How many atoms and what elements are included in the 2-Butoxyethyl laurate molecule? |
57 atom(s) - 36 Hydrogen atom(s), 18 Carbon atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 2-Butoxyethyl laurate structure? |
56 bond(s) - 20 non-H bond(s), 1 multiple bond(s), 17 rotatable bond(s), 1 double bond(s), 1 ester(s) (aliphatic), and 1 ether(s) (aliphatic) |
What’s the 2-Butoxyethyl laurate’s molar mass? |
300.47664 g/mol |
What’s the SMILES structure of 2-Butoxyethyl laurate? |
CCCCCCCCCCCC(=O)OCCOCCCC |
What’s the InChI code of 2-Butoxyethyl laurate? |
InChI=1S/C18H36O3/c1-3-5-7-8-9-10-11-12-13-14-18(19)21-17-16-20-15-6-4-2/h3-17H2,1-2H3 |
What’s the InChIKey format of 2-Butoxyethyl laurate? |
QJENVPXXRBETHA-UHFFFAOYSA-N |
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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).