Isoprene

C₅H₈CAS 78-79-568.12 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₅H₈
Molar mass: 68.12 g/mol
Exact mass: 68.0626 Da
Density: 0.681 g/mL (at 20 °C)
Melting point: −145.95 °C
Boiling point: 34.067 °C
Flash point: -53.9 °C (closed cup)
Water solubility: 642 mg/L (25 °C)
logP: 1.75Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H224 Extremely flammable liquid and vaporFlammable liquids
H341 Suspected of causing genetic defectsGerm cell mutagenicity
H350 May cause cancerCarcinogenicity
H412 Harmful to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard

Harmonised EU classification (CLP Annex VI, index 601-014-00-5), via PubChem.

Precautionary statements

P203, P210, P233, P240, P241, P242, P243, P273, P280, P303+P361+P353, P318, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

78-79-5

SMILES

C=CC(=C)C

InChIKey

RRHGJUQNOFWUDK-UHFFFAOYSA-N

InChI

InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

7 names

1,3-Butadiene, 2-methyl-
2-Methyl-1,3-butadiene
β-Methylbivinyl
2-Methylbutadiene
Isopentadiene
3-Methyl-1,3-butadiene
NSC 9237

Work with Isoprene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Polyisoprene9003-31-0

Similar compounds

2-Methyl-1,3-pentadiene1118-58-745 % similar Methacrolein78-85-345 % similar Methyl vinyl ketone78-94-438 % similar 3-Methyl-1,3-pentadiene4549-74-036 % similar Chloroprene126-99-833 % similar Neoprene9010-98-433 % similar Myrcene123-35-332 % similar β-Ocimene13877-91-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Cyclopentene142-29-0 Housane185-94-4 trans-1,3-Pentadiene2004-70-8 Piperylene504-60-9 1,4-Pentadiene591-93-5 3-Methylbut-1-yne598-23-2 3-Methyl-1,2-butadiene598-25-4 1-Pentyne627-19-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia