SDF/Mol File of Acetone (C3H6O)
Identification of Acetone Chemical Compound
Chemical Formula | C3H6O |
---|---|
Molecular Weight | 58.07914 g/mol |
IUPAC Name | propan-2-one |
SMILES String | CC(C)=O |
InChI | InChI=1S/C3H6O/c1-3(2)4/h1-2H3 |
InChIKey | CSCPPACGZOOCGX-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of acetone 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 acetone 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
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Additional Information for Identifying Acetone Molecule
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Chemical structure of acetone
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of acetone is available in chemical structure page of acetone, 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 acetone
The molecular weight of acetone is available in molecular weight page of acetone, 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 acetone
The chemical formula of acetone is given in chemical formula page of acetone, 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 acetone
An alternative way of expressing structural information in text format is InChI. The full standard InChI of acetone is:
InChI=1S/C3H6O/c1-3(2)4/h1-2H3
It can provide a standard way to encode the molecular information of acetone 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 acetone is:
InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N
The InChIKey may allow easier web searches for acetone, but it needs to be linked to the full InChI to get back to the original structure of the acetone since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of acetone
The acetone compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of acetone including the registry numbers are listed below, if available:
- BBV-72804463
- Acetone, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99% (GC)
- Acetone, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
- Acetone solution, certified reference material, 2000 mug/mL in methanol: water (9:1)
- Acetone, semiconductor grade VLSI PURANAL(TM) (Honeywell 17617)
- Acetone, semiconductor grade ULSI PURANAL(TM) (Honeywell 17014)
- Acetone, semiconductor grade MOS PURANAL(TM) (Honeywell 17921)
- Acetone, HPLC Plus, for HPLC, GC, and residue analysis, >=99.9%
- Acetone solution, contains 20.0 % (v/v) acetonitrile, for HPLC
- Acetone, United States Pharmacopeia (USP) Reference Standard
- Acetone, for UV-spectroscopy, ACS reagent, >=99.7% (GC)
- Acetone, pharmaceutical secondary standard; traceable to USP
- Acetone, for residue analysis, suitable for 5000 per JIS
- I14-51516
- Acetone, >=99%, meets FCC analytical specifications
- 2-Propanone, >10 - 60% in a non hazardous diluent
- Acetone, ReagentPlus(R), phenol free, >=99.5%
- Acetone, ACS spectrophotometric grade, >=99.5%
- D02311
- 2-Propanone, >60% in a non hazardous diluent
- Acetone, suitable for determination of dioxins
- Acetone, for luminescence, >=99.5% (GC)
- A0054
- Acetone, for residue analysis, >=99.5%
- Acetone, >=99.5%, for residue analysis
- Acetone, UV HPLC spectroscopic, 99.8%
- Acetone, for HPLC, >=99.8% (GC)
- Acetone, Laboratory Reagent, >=99.5%
- Acetone, JIS special grade, >=99.5%
- Acetone, histological grade, >=99.5%
- Acetone, for chromatography, >=99.8%
- Acetone [UN1090] [Flammable liquid]
- Acetone, SAJ first grade, >=99.0%
- Acetone [UN1090] [Flammable liquid]
- UN 1090
- RTR-022713
- Acetone, purum, >=99.0% (GC)
- LMFA12000057
- Acetone, >=99.5%, ACS reagent
- Acetone, GC, for residue analysis
- Citronellidene Acetone; Baccartol
- Acetone, Spectrophotometric Grade
- HMDB01659
- Acetone, AR, >=99.5%
- (CH3)2CO
- Dimethylketone, Pyroacetic acid
- Acetone, puriss., 99.0%
- Aceton (GERMAN, POLISH)
- UN 1091 (Salt/Mix)
- Acetone, natural, >=97%
- Acetone, LR, >=99%
- Acetone, Semiconductor Grade
- Acetone, Environmental Grade
- Acetone, analytical standard
- Pyroacetic spirit (archaic)
- EC 200-662-2
- Acetone Reagent Grade ACS
- Acetone, 99% 1L
- Acetone oil (Salt/Mix)
- Acetone, technical grade
- Acetone, 99.5%
- ACETONE, ACS
- ACETONE, HPLC
- Acetone, HPLC Grade
- Acetone, ACS reagent
- Acetone, for HPLC
- Acetone HPLC grade
- Acetone (TN)
- Acetone p.A.
- Acetone, puriss.
- Acetone HP
- 2-propanal
- b-Ketopropane
- 2propanone
- methyl-ketone
- Azeton
- Sasetone
- Propanon
- Dimethylketon
- methylketone
- isopropanal
- dimethylcetone
- CAS-67-64-1
- Acetone, ACS reagent, >=99.5%
- Acetone, for HPLC, >=99.9%
- Acetone, for HPLC, >=99.8%
- 4468-52-4
- MFCD00008765
- Acetone (NF)
- 1364PS73AF
- d-acetone
- EPA Pesticide Chemical Code 004101
- RCRA waste no. U002
- FEMA No. 3326
- Acetone [NF]
- .beta.-Ketopropane
- Ketone, dimethyl-
- Aceton [German, Dutch, Polish]
- Caswell No. 004
- Dimethyl formaldehyde
- RCRA waste number U002
- Acetone (natural)
- dimethylketone
- Ketone, dimethyl
- Pyroacetic acid
- Aceton
- Ketone propane
- Chevron acetone
- Dimethylketal
- beta-Ketopropane
- Pyroacetic ether
- Dimethylformaldehyde
- 67-64-1
- Methyl ketone
- Dimethyl ketone
- propanone
- 2-propanone
- acetone
Acetone Identification Summary Frequently Asked Questions (FAQs)
What’s the acetone formula? |
---|
C3H6O |
How many atoms and what elements are included in the acetone molecule? |
10 atom(s) - 6 Hydrogen atom(s), 3 Carbon atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the acetone structure? |
9 bond(s) - 3 non-H bond(s), 1 multiple bond(s), 1 double bond(s), and 1 ketone(s) (aliphatic) |
What’s the acetone’s molar mass? |
58.07914 g/mol |
What’s the SMILES structure of acetone? |
CC(C)=O |
What’s the InChI code of acetone? |
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 |
What’s the InChIKey format of acetone? |
CSCPPACGZOOCGX-UHFFFAOYSA-N |
2535
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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).