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1-Heptyne

Athanor · official

C7H12 · 96.17 g/mol

IUPAC name: hept-1-yne

Reagents
Open in Athanor
The structure of 1-Heptyne
Drawn from its SMILES with RDKit
FlammableHarmful or irritantHealth hazardDangerHighly Flammable liquid and vapor · May be fatal if swallowed and enters airways · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
hept-1-yne
Synonyms
hept-1-yne, Amylacetylene, UNII-Z3NF9SSH6K
+ 33 more

Z3NF9SSH6K, Amyl acetylene, NSC 9710, EINECS 211-051-5, NSC-9710, n-C5H11C.$.CH, DTXSID5060857, RefChem:75873, DTXCID5043550, InChI=1/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H, YVXHZKKCZYLQOP-UHFFFAOYSA-N, MFCD00009529, 1-Heptyne--d5, Heptyne, 1-Heptyne, 98%, 1-n-Heptyne; Amylacetylene; NSC 9710; Pentylacetylene, NSC9710, SCHEMBL38767, SCHEMBL55290, SCHEMBL129176, SCHEMBL231424, SCHEMBL1017224, SCHEMBL1454203, SCHEMBL5104809, SCHEMBL5108166, SCHEMBL15799735, SBB067441, AKOS015836214, H0048, NS00022576, ST45021223, EN300-84520, Q2173541

Molecular formula
C7H12
Empirical formula
C7H12
Molecular weight
96.17 g/mol
Exact mass
96.09390
CAS number
628-71-7
PubChem CID
12350
Canonical SMILES
CCCCCC#C
Isomeric SMILES
CCCCCC#C
InChI
InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChIKey
YVXHZKKCZYLQOP-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
7
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.71
H-bond donors
0
H-bond acceptors
0
Rotatable bonds
3
TPSA (Ų)
0
Formal charge
0
XLogP3
3 PubChem
Complexity
63 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C87.42%
  • H12.58%

Isotope pattern

100%96.0947.7%97.09798.101

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
2.2 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.62 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.32 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 96.17
  • log P ≤ 5 (Crippen): 2.2
  • H-bond donors ≤ 5: 0
  • H-bond acceptors ≤ 10: 0

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 50 company reports to ECHA. Source [1].

  • Flammable
  • Harmful or irritant
  • Health hazard
  • H225Highly Flammable liquid and vapor
  • H304May be fatal if swallowed and enters airways (94% of reports)
  • H315Causes skin irritation (82% of reports)
  • H319Causes serious eye irritation (82% of reports)
  • H335May cause respiratory irritation (80% of reports)

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

Safety data sheets on the supplier’s page: AstaTech, Inc., SynHet - Synthetic Heterocycles, LGC Standards.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.