3-Methyl-1-butene
PubChem CID: 11239
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| Compound Synonyms | 3-METHYL-1-BUTENE, 563-45-1, 3-Methylbut-1-ene, Isopentene, Isopropylethylene, 1-Butene, 3-methyl-, 2-Methyl-3-butene, Vinylisopropyl, Isopropylethene, alpha-Isoamylene, Isoamylene, UNII-I08ZWX8BKL, I08ZWX8BKL, .alpha.-Isoamylene, 3-Methylbutene-1, 3,3-dimethylpropene, HSDB 5696, EINECS 209-249-1, UN2561, (CH3)2CHCH=CH2, DTXSID7060336, CHEBI:77914, 3-METHYL-1-BUTENE [HSDB], MFCD00008937, UN 2561, 3-Methyl-1-butene (ca. 15% in Dichloromethane, ca. 2.5mol/L), 3-Methyl-1-butene (ca. 12.5% in Tetrahydrofuran, ca. 1.5mol/L), alphaIsoamylene, 2Methyl3butene, 3Methylbut1ene, 1Butene, 3methyl, 3-methyl-1-butylene, 3-methylbut-1-en-4-yl, 3-Methyl-1-butene [UN2561] [Flammable liquid], 3-Methyl-1-butene, 95%, DTXCID4042048, DTXSID30967359, AKOS009159414, 3-Methyl-1-butene, analytical standard, DB-000196, M0177, M2563, M2564, M2565, NS00020842, 3-Methyl-1-butene 100 microg/mL in Methanol, Q27147525, 3-Methyl-1-butene (ca. 16.5% in N,N-Dimethylformamide, ca. 2mol/L) |
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| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | YHQXBTXEYZIYOV-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| Synonyms | (CH3)2CHCH=ch2, 2-Methyl-3-butene, 3-Methylbutene-1, alpha-Isoamylene, Isopentene, Isopropylethylene, Vinylisopropyl, a-Isoamylene, Α-isoamylene, 3-Methyl-1-butene |
| Heavy Atom Count | 5.0 |
| Compound Name | 3-Methyl-1-butene |
| Kingdom | Organic compounds |
| Description | 3-methylbut-1-ene, also known as alpha-isoamylene or (ch3)2chch=ch2, is a member of the class of compounds known as unsaturated aliphatic hydrocarbons. Unsaturated aliphatic hydrocarbons are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. 3-methylbut-1-ene can be found in sweet orange, which makes 3-methylbut-1-ene a potential biomarker for the consumption of this food product. 3-methylbut-1-ene is a non-carcinogenic (not listed by IARC) potentially toxic compound. Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration (A600) (T3DB). |
| Exact Mass | 70.0783 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 70.0783 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 27.0 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 70.13 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-1-ene |
| Total Atom Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Unsaturated hydrocarbons |
| Inchi | InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3 |
| Smiles | CC(C)C=C |
| Xlogp | 2.2 |
| Superclass | Hydrocarbons |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Unsaturated aliphatic hydrocarbons |
| Taxonomy Direct Parent | Unsaturated aliphatic hydrocarbons |
| Molecular Formula | C5H10 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all