THP ether
Athanor · official
C5H10O2 · 102.13 g/mol
IUPAC name: oxan-2-ol
Also called THP, OTHP, tetrahydropyranyl
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- oxan-2-ol
- Synonyms
- THP, OTHP, tetrahydropyranyl
+ 39 more
2-Hydroxytetrahydropyran, Tetrahydro-2H-pyran-2-ol, 2H-Pyran-2-ol, tetrahydro-, G2QS543EC2, NSC-244915, RefChem:897096, 869-776-3, oxan-2-ol, tetrahydropyran-2-ol, 2-Tetrahydropyranol, Tetrahydro-2-hydroxy-2H-pyran, 2-hydroxytetrahydro-2h-pyran, Pyran-2-ol, tetrahydro-, MFCD02683093, Tetrahydro-2-pyranol, Tetrahydro-2H-pyran-2-ol, >90%, NSC 244915, tetrahydropyranyl alcohol, tetrahyropyranol, d-Valerolactol, tetrahydropyranol, .delta.-Valerolactol, tetrahydro-2H-pyran-ol, 2-hydroxy-tetrahydropyran, SCHEMBL8065, UNII-G2QS543EC2, SCHEMBL54593, ghl.PD_Mitscher_leg0.159, SCHEMBL1437183, SCHEMBL1515419, SCHEMBL1997199, SCHEMBL2002513, SCHEMBL3367734, SCHEMBL4345164, SCHEMBL6271430, SCHEMBL11605109, SCHEMBL11630597, DTXSID80972014, AAA69454
- Molecular formula
- C5H10O2
- Empirical formula
- C5H9*O2
- Molecular weight
- 102.13 g/mol
- Exact mass
- 102.06808
- CAS number
- 694-54-2
- PubChem CID
- 136505
- Canonical SMILES
- C1CCOC(C1)O
- Isomeric SMILES
- C1CCOC(C1)O
- InChI
- InChI=1S/C5H10O2/c6-5-3-1-2-4-7-5/h5-6H,1-4H2
- InChIKey
- CELWCAITJAEQNL-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 7
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 0 computed here · PubChem 1
- H-bond acceptors
- 2
- Rotatable bonds
- 1 computed here · PubChem 0
- TPSA (Ų)
- 18.5 computed here · PubChem 29.5
- Formal charge
- 0
- XLogP3
- 0.4 PubChem
- Complexity
- 54 PubChem
- Stereocenters
- 0 defined, 1 undefinedCIP: C3: undefined
- Double-bond geometry
- None specified
Elemental analysis
- C59.39%
- H8.97%
- *0.00%
- O31.64%
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
- 0.99 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1.03 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.05 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 101.12
- log P ≤ 5 (Crippen): 0.99
- H-bond donors ≤ 5: 0
- H-bond acceptors ≤ 10: 2
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
Warning
Most widely reported: 2 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation
- H319Causes serious eye irritation
- H335May cause respiratory irritation (50% of reports)
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Safety data sheets on the supplier’s page: LGC Standards, Hairui Chemical, Accel Scientific.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 13C NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · SpectraBase
- FTIRSpectraBase (Bruker IFS 85 · Cell)
- 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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]NIST Mass Spectrometry Data Center · 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.