1-Heptyne
Properties
- Molecular formula
- C7H12
- Molar mass
- 96.17 g/mol
- Exact mass
- 96.0939 Da
- Density
- 0.7646 g/mL (at 18 °C)
- Melting point
- −81 °C
- Boiling point
- 99.7 °C
- logP
- 2.20Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 3
Hazards
Danger
- H225 Highly Flammable liquid and vapor100% of notifiers
- H304 May be fatal if swallowed and enters airways94% of notifiers
- H315 Causes skin irritation82% of notifiers
- H319 Causes serious eye irritation82% of notifiers
- H335 May cause respiratory irritation80% of notifiers
Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
628-71-7SMILES
C#CCCCCCInChIKey
YVXHZKKCZYLQOP-UHFFFAOYSA-NInChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Amylacetylene
- Pentylacetylene
- 1-n-Heptyne
- NSC 9710
Work with 1-Heptyne
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
1-Undecyne2243-98-394 % similar
1-Heptadecyne26186-00-594 % similar
1-Tridecyne26186-02-794 % similar
1-Nonyne3452-09-394 % similar
1-Octyne629-05-094 % similar
1-Hexadecyne629-74-394 % similar
1-Octadecyne629-89-094 % similar
1-Decyne764-93-294 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds