Tetrahydropyran
Athanor · official
C5H10O · 86.13 g/mol
IUPAC name: oxane
Also called THP, oxane, pentamethylene oxide
DangerHighly Flammable liquid and vapor · Causes skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- oxane
- Synonyms
- THP, oxane, pentamethylene oxide
+ 38 more
Oxane, Tetrahydro-2H-pyran, Oxacyclohexane, 2H-Pyran, tetrahydro-, Pentamethylene oxide, Tetrahydropyrane, 2H-tetrahydropyran, V06I3ILG6B, NSC-65448, DTXSID3059719, CHEBI:46941, RefChem:188700, DTXCID3034612, 205-552-8, MFCD00006585, PYE, Tetrahydro-4H-pyran, Oxane (VAN), EINECS 205-552-8, UNII-V06I3ILG6B, tetrahydro-pyran, HSDB 126, pyran, tetrahydro-, 1,1-dioxane, NSC 65448, AI3-16499, SCHEMBL1150, TETRAHYDROPYRAN [MI], SCHEMBL13487, SCHEMBL23036, SCHEMBL23607, SCHEMBL50539, SCHEMBL50700, SCHEMBL50990, SCHEMBL872348, TETRAHYDROPYRAN [HSDB], SCHEMBL1780497, SCHEMBL1987533
- Molecular formula
- C5H10O
- Empirical formula
- C5H10O
- Molecular weight
- 86.13 g/mol
- Exact mass
- 86.07316
- CAS number
- 142-68-7
- PubChem CID
- 8894
- Canonical SMILES
- C1CCOCC1
- Isomeric SMILES
- C1CCOCC1
- InChI
- InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
- InChIKey
- DHXVGJBLRPWPCS-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- COLORLESS, MOBILE LIQUID[1]
- Odor
- ETHER-LIKE[1]
- Solubility in water
- water solubility = 80,200 mg/l @ 25 °C[1]
- log P
- log Kow = 0.95[1]
- Vapor pressure
- vapor pressure = 71.5 mmHg @ 25 °C[1]
- Flash point
- -20 °C (-4.0 °F) CC[1]
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 6
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 0
- H-bond acceptors
- 1
- Rotatable bonds
- 0
- TPSA (Ų)
- 9.2
- Formal charge
- 0
- XLogP3
- 0.9 PubChem
- Complexity
- 30 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
- C69.72%
- H11.70%
- O18.57%
Isotope pattern
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
- 1.19 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.12 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.92 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 86.13
- log P ≤ 5 (Crippen): 1.19
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 1
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: 51 company reports to ECHA. Source [2].
- Flammable
- Harmful or irritant
- H225Highly Flammable liquid and vapor
- H315Causes skin irritation (82.4% of reports)
- H319Causes serious eye irritation (82.4% of reports)
- H335May cause respiratory irritation (80.4% of reports)
Precautionary statements: P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Safety data sheets on the supplier’s page: Life Chemicals, Aladdin Scientific, Oakwood Products.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB) · NMRShiftDB
- 1H NMRSpectraBase (Varian A-60)
- 13C NMRSpectraBase
- 17O NMRSpectraBase
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · MassBank of North America (MoNA) (HITACHI RMU-6M · EI-B · positive) · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (CH7)
- Other MSHazardous Substances Data Bank (HSDB) · MassBank Europe (HITACHI RMU-6M · EI-B · POSITIVE)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (NEAT)
- ATR-IRSpectraBase (ATR-Neat)
- Near IRSpectraBase (INSTRUMENT PARAMETERS=INST=BRUKER,RSN=19459,REO=2,CNM=HEI,ZFF=2 · NIR Spectrometer= BRUKER IFS 88)
- Vapor Phase IRSpectraBase (DIGILAB FTS-14 · Vapor Phase)
- RamanSpectraBase
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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.