chempirical

2-Heptyn-1-ol

C7H12OCAS 1002-36-4112.17 g/mol

Open in Covalent MOL file
OH
AlcoholAlkyne

Properties

Molecular formula
C7H12O
Molar mass
112.17 g/mol
Exact mass
112.0888 Da
Density
0.8854 g/mL (at 20 °C)
Boiling point
113–116 °C (at 56 Torr)
logP
1.17Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Hazards

Danger
Health Hazard (GHS08)

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

Precautionary statements

P233, P260, P271, P284, P304+P340, P342+P316, P403, P501

Identifiers

CAS number
1002-36-4
SMILES
CCCCC#CCO
InChIKey
OGDYROFIIXDTQK-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3

Weigh it out

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

Names and synonyms

2 names
  • 2-Heptynol
  • 3-Butylpropargyl alcohol

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 1002-36-4. Each row opens the sheet with its composition and PDF.

Open in the SDS library

Work with 2-Heptyn-1-ol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Octyn-1-ol20739-58-686 % similar 2-Decyn-1-ol4117-14-082 % similar Non-2-yn-1-ol5921-73-382 % similar Hex-2-yn-1-ol764-60-371 % similar 5-Decyne1942-46-768 % similar 3-Octyn-1-ol14916-80-465 % similar 4-Nonyne20184-91-262 % similar 5-Undecyne2294-72-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3,4-Dimethyl-1-pentyn-3-ol1482-15-1 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 trans-2-Heptenal18829-55-5 4-Heptyn-2-ol19781-81-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook