Isoprene
PubChem CID: 6557
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| Compound Synonyms | ISOPRENE, 78-79-5, 2-Methyl-1,3-butadiene, 2-Methylbuta-1,3-diene, Isopentadiene, 2-Methylbutadiene, 2-Methyldivinyl, 1,3-Butadiene, 2-methyl-, beta-Methylbivinyl, isopreno, isoterpene, Isopren, 3-Methyl-1,3-butadiene, CH2=C(CH3)CH=CH2, .beta.-Methylbivinyl, NSC 9237, Naturalrubber, CCRIS 6253, HSDB 620, EINECS 201-143-3, UNII-0A62964IBU, 9006-04-6, DTXSID2020761, NATURAL RUBBER, CHEBI:35194, 0A62964IBU, NSC-9237, DTXCID20761, Isoprene (Stabilized with TBC), NSC9237, EC 201-143-3, ISOPRENE (IARC), ISOPRENE [IARC], Rubber, natural, UN1218, Caoutchouc, Elastomers, Ebonite, Heveaplus, Impervia, Rubber, Latex particles, Nafka, Natural latex, India rubber, Nafka kristalgom, Dynatex LA, Dynatex GTZ, Thiokol NVT, LATZ latex, 2-methyl-butadiene, Isoprene, inhibited, Harub 5LV, Heveacrumb SMR 5L, MFCD00008600, 2-methyl-1, Lorival R 25, Hartex 102HR, Cartex 600, Fultite FB 010K, Fultite FB 520, Hartex 103, Fultite FB 3001, Iotex C 60, Isoprene, >=99%, Kagetex FA 2005, ISOPRENE [HSDB], E 218 (rubber), Mitsuwa RC paper Cement, ISOPRENE [MI], Defo 700, Elastic materials, rubber, UNII-2LQ0UUW8IN, Lotol L 9241, 2LQ0UUW8IN, Be Be Tex 1223, bmse000844, Defo 1000, ISNA 5, 2-methyl-buta-1,3-diene, AMA 7, CSV 1, Isoprene, analytical standard, Mar DR 1135, UN 1218 (Salt/Mix), DRC 60, CHEMBL1566132, WLN: 1UY1&1U1, HSDB 6772, DTXSID60185761, GLN 200, GNL 150, Isoprene (1 mg/mL in Methanol), JLX 105, JLX 113, KDP 150, CV 50, CV 60, IR 25, IR 68, EINECS 232-689-0, Tox21_200067, 5L-TP0203, CS 700, HC 106, AKOS000119971, CCG-266006, FB 3001, CAS-78-79-5, NCGC00091078-01, NCGC00091078-02, NCGC00257621-01, PD088096, I0160, NS00001388, EN300-19669, Q271943, Isoprene, inhibited [UN1218] [Flammable liquid], InChI=1/C5H8/c1-4-5(2)3/h4H,1-2H2,3H, Z104474660, Isoprene, 99%, contains <1000 ppm p-tert-butylcatechol as inhibitor, 201-143-3, 26796-44-1, 9041-65-0 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 5.0 |
| Description | Isoprene, also known as 2-methyl-1,3-butadiene or 2-methyldivinyl, is a member of the class of compounds known as branched unsaturated hydrocarbons. Branched unsaturated hydrocarbons are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Isoprene can be found in carrot, sweet orange, and wild carrot, which makes isoprene a potential biomarker for the consumption of these food products. Isoprene, or 2-methyl-1,3-butadiene, is a common organic compound with the formula CH2=C(CH3)−CH=CH2. In its pure form it is a colorless volatile liquid. Isoprene is produced by many plants, and its polymers are the main component of natural rubber. C. G. Williams named the compound in 1860 after obtaining it from thermal decomposition (pyrolysis) of natural rubber, he correctly deduced the empirical formula C5H8 . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 51.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P16473, P00352, P04637, P10145, P10275 |
| Iupac Name | 2-methylbuta-1,3-diene |
| Prediction Hob | 1.0 |
| Class | Unsaturated hydrocarbons |
| Target Id | NPT210, NPT94, NPT539 |
| Xlogp | 2.5 |
| Superclass | Hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Molecular Formula | C5H8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRHGJUQNOFWUDK-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.19 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 1.316 |
| Synonyms | &beta, -methylbivinyl, cis-1,4-Polyisoprene rubber, IR, Isoprene, Isoprene rubber, Natsyn 2200, Natural rubber, Poly(isoprene), cis, Rubber (all-cis), Trans-polyisoprene, 2-Methyl-1,3-butadiene, 2-Methylbutadiene, 2-Methyldivinyl, beta-Methylbivinyl, CH2=C(CH3)CH=ch2, Isopentadiene, Isopren, Isopreno, Isoterpene, b-Methylbivinyl, Β-methylbivinyl |
| Compound Name | Isoprene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 68.0626 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 68.0626 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 68.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.7209378 |
| Inchi | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 |
| Smiles | CC(=C)C=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Branched unsaturated hydrocarbons |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Humulus Japonicus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Source_db:fooddb_chem_all