3-Methylbut-1-yne

C5H8CAS 598-23-268.12 g/mol

Open in Covalent MOL file
Alkyne

Properties

Molecular formula
C5H8
Molar mass
68.12 g/mol
Exact mass
68.0626 Da
Density
0.666 g/mL (at 19 °C)
Melting point
−89.7 °C
Boiling point
26.3 °C
logP
1.28Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Danger
Flammable (GHS02)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
598-23-2
SMILES
C#CC(C)C
InChIKey
USCSRAJGJYMJFZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 2.50 (m, J = 7.0, 2.6 Hz, 1H), 1.94 (d, J = 2.6 Hz, 1H), 1.06 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 84.7, 68.6, 20.7, 20.3.
[M + H]+
[M + H]+ Calcd for C5H9 69.0699
[M + Na]+
[M + Na]+ Calcd for C5H8Na 91.0518
[M − H]−
[M − H]− Calcd for C5H7 67.0553
Elemental analysis
Anal. Calcd for C5H8: C, 88.16; H, 11.84.

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

Names and synonyms

9 names
  • 3-Methyl-1-butyne
  • 1-Butyne, 3-methyl-
  • Isopentyne
  • Isopropylacetylene
  • 2-Methyl-3-butyne
  • 3-Methylbutyne
  • 3,3-Dimethyl-1-propyne
  • 1-Isopentyne
  • Isopropylethyne

Work with 3-Methylbut-1-yne

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

Similar compounds

3-Butyn-2-ol2028-63-942 % similar (S)-(-)-1-Butyn-3-ol2914-69-442 % similar (+)-1-Butyn-3-ol42969-65-342 % similar 3-Butyn-2-ol65337-13-542 % similar Penta-1,4-diyn-3-ol56598-53-933 % similar Cyclopropylacetylene6746-94-733 % similar Isobutyronitrile78-82-033 % similar 3,3-Diethoxy-1-propyne10160-87-930 % 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-Methyl-1,2-butadiene598-25-4 1-Pentyne627-19-0 2-Pentyne627-21-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook