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 |
| Heavy Atom Count | 5.0 |
| 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). |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 27.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-1-ene |
| Nih Violation | False |
| Class | Unsaturated hydrocarbons |
| Xlogp | 2.2 |
| Superclass | Hydrocarbons |
| Is Pains | False |
| Subclass | Unsaturated aliphatic hydrocarbons |
| Molecular Formula | C5H10 |
| 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 |
| Compound Name | 3-Methyl-1-butene |
| Kingdom | Organic compounds |
| Exact Mass | 70.0783 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 70.0783 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 70.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Inchi | InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3 |
| Smiles | CC(C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Unsaturated aliphatic hydrocarbons |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all