3,4-dimethyl-2,5-furandione
precursor
Showing entry for 3,4-dimethyl-2,5-furandione
Identification
- PhytoHub ID
- PHUB002345
- Name
- 3,4-dimethyl-2,5-furandione
- Systematic Name
- 3,4-dimethylfuran-2,5-dione
- Synonyms
- 2,3-Dimethylmaleic anhydride
- 3,4-dimethylfuran-2,5-dione
- Dimethylmaleic anhydride
- CAS Number
- 766-39-2
- Average Mass
- 126.111
- Monoisotopic Mass
- 126.031694053
- Chemical Formula
- C6H6O3
- IUPAC Name
- dimethyl-2,5-dihydrofuran-2,5-dione
- InChI Key
- MFGALGYVFGDXIX-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C6H6O3/c1-3-4(2)6(8)9-5(3)7/h1-2H3
- SMILES
CC1=C(C)C(=O)OC1=O
- Structure
Structure for 3,4-dimethyl-2,5-furandione
Calculated Properties
- Solubility (ALOGPS)
- 5.42e+01 g/l
- LogS (ALOGPS)
- -0.37
- LogP (ALOGPS)
- 0.62
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 0
- Polar Surface Area
- 43.370000000000005
- Refractivity
- 30.115800000000004
- Polarizability
- 11.673361353172101
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -6.830130790436196
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 13010
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Miscellaneous phytochemical metabolites
- Metabolite Class
- Miscellaneous phytochemical metabolites
- Metabolite Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Dihydrofurans
- Super-class
- Organoheterocyclic compounds
- Sub-class
- Furanones
- Direct Parent Name
- Butenolides
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acid anhydrides", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["2-furanone", "Aliphatic heteromonocyclic compound", "Carbonyl group", "Carboxylic acid anhydride", "Carboxylic acid derivative", "Dicarboxylic acid or derivatives", "Hydrocarbon derivative", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
| Predicted GC-MS | GC-MS | Positive | Not Available | View Spectrum | (25.00727602,5.750573307);(26.01510062,3.143398063);(27.02292522,8.98029534);(28.03074982,1.066584495);(51.02292522,1.825653709);(51.99436552,0.9166957656);(52.03074982,1.607571257);(53.00219012,2.076426279);(53.03857442,7.323366265);(54.01001472,1.856402587);(54.04639902,12.04921899);(55.01783932,4.79279943);(56.02566392,1.098952218);(68.99710422,0.9033756838);(70.00492882,1.492232149);(71.01275342,2.857478416);(72.02057802,0.9421890823);(81.03348852,1.345114305);(82.04131312,5.323821685);(98.03622722,2.442662936);(109.0284026,1.469762422);(111.0076675,0.861183233);(125.0233167,1.389448563);(126.0311413,8.891635764) | |
| Predicted GC-MS | GC-MS | Ei | Not Available | View Spectrum | (25.00727602,5.750573307);(26.01510062,3.143398063);(27.02292522,8.98029534);(28.03074982,1.066584495);(51.02292522,1.825653709);(51.99436552,0.9166957656);(52.03074982,1.607571257);(53.00219012,2.076426279);(53.03857442,7.323366265);(54.01001472,1.856402587);(54.04639902,12.04921899);(55.01783932,4.79279943);(56.02566392,1.098952218);(68.99710422,0.9033756838);(70.00492882,1.492232149);(71.01275342,2.857478416);(72.02057802,0.9421890823);(81.03348852,1.345114305);(82.04131312,5.323821685);(98.03622722,2.442662936);(109.0284026,1.469762422);(111.0076675,0.861183233);(125.0233167,1.389448563);(126.0311413,8.891635764) | |
| Predicted LC-MS/MS | Not Available | Positive | low | View Spectrum | (55.05423,19.3);(81.03349,26.77);(99.04406,21.95);(109.02841,27.34);(109.02841,27.34);(109.02841,27.34);(109.02841,27.34);(109.02841,27.34);(127.03897,100.0);(127.03897,100.0);(127.03897,100.0);(127.03897,100.0) | |
| Predicted LC-MS/MS | Not Available | Positive | medium | View Spectrum | (53.03858,100.0);(55.05423,52.26);(81.03349,56.71);(99.04406,16.25);(109.02841,20.5);(109.02841,20.5);(109.02841,20.5);(109.02841,20.5);(109.02841,20.5);(127.03897,65.12);(127.03897,65.12);(127.03897,65.12);(127.03897,65.12) | |
| Predicted LC-MS/MS | Not Available | Positive | high | View Spectrum | (39.02293,9.51);(51.02293,15.85);(53.03858,100.0);(55.05423,10.19) | |
| Predicted LC-MS/MS | Not Available | Negative | low | View Spectrum | (81.03459,29.1);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0);(125.02442,100.0) | |
| Predicted LC-MS/MS | Not Available | Negative | medium | View Spectrum | (53.03967,38.34);(71.01385,46.2);(81.03459,100.0);(97.0295,65.02);(125.02442,88.82);(125.02442,88.82);(125.02442,88.82);(125.02442,88.82) | |
| Predicted LC-MS/MS | Not Available | Negative | high | View Spectrum | (49.00837,20.4);(51.02402,52.45);(53.03967,100.0);(55.01894,67.08);(71.01385,25.53);(79.01894,41.51) |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Robusta coffee | Coffee and coffee products | Publications | Show |
Food Sources of its Food Phytochemical(s)
No food source information available of its precursor(s)
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available