myo-Inositol
Athanor · official
C6H12O6 · 180.16 g/mol
IUPAC name: cyclohexane-1,2,3,4,5,6-hexol
Also called vitamin B8, inositol, cyclohexanehexol, meso-inositol
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- cyclohexane-1,2,3,4,5,6-hexol
- Synonyms
- vitamin B8, inositol, cyclohexanehexol
+ 31 more
meso-inositol, an inositol, RefChem:1076961, Scyllo-inositol, Muco-Inositol, epi-Inositol, Allo-inositol, D-chiro-Inositol, i-Inositol, meso-Inositol, 1D-Chiro-inositol, Neo-inositol, 1L-Chiro-inositol, D-(+)-chiro-Inositol, cis-Inositol, cyclohexane-1,2,3,4,5,6-hexol, Cyclohexane-1,2,3,4,5,6-hexaol, Scyllitol, Myoinositol, Quercinitol, Cocositol, Inosital, Myoinosite, Meat sugar, mesoinositol, Phaseomannite, Inositene, Inositina, Dambose, Inosite, L-chiro-Inositol
- Molecular formula
- C6H12O6
- Empirical formula
- CH2O
- Molecular weight
- 180.16 g/mol
- Exact mass
- 180.06339
- CAS number
- 87-89-8
- PubChem CID
- 892
- Canonical SMILES
- C1(C(C(C(C(C1O)O)O)O)O)O
- Isomeric SMILES
- C1(C(C(C(C(C1O)O)O)O)O)O
- InChI
- InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H
- InChIKey
- CDAISMWEOUEBRE-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 12
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 6
- H-bond acceptors
- 6
- Rotatable bonds
- 0
- TPSA (Ų)
- 121.4 computed here · PubChem 121
- Formal charge
- 0
- XLogP3
- -3.7 PubChem
- Complexity
- 104 PubChem
- Stereocenters
- 6 definedCIP: C2: S · C3: r · C5: R · C7: S · C9: s · C11: R
- 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
- C40.00%
- H6.71%
- O53.28%
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
- -3.83 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 1.46 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 1.71 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 180.16
- log P ≤ 5 (Crippen): -3.83
- H-bond donors ≤ 5: 6
- H-bond acceptors ≤ 10: 6
Breaks 1 of the 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: 38 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation
- H319Causes serious eye irritation
- H335May cause respiratory irritation
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
View all classifications (2)
- [1] European Chemicals Agency (ECHA) · 38 reports · WarningH315, H319, H335
- [1] European Chemicals Agency (ECHA) · 4 reportsThis chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.
Safety data sheets on the supplier’s page: Sigma-Aldrich, Biorbyt, Cooke Chemical Co., Ltd.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB · NMRShiftDB
- 13C NMRSpectraBase
- GC-MSMassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive) · MassBank of North America (MoNA) (Leco Pegasus IV · GC-EI-TOF · positive)
- LC-MSMassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (TripleToF 5600; Sciex · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE) · MassBank Europe (Thermo Scientific Q-Exactive Focus · LC-ESI-ITFT · NEGATIVE)
- Other MSMassBank Europe (waters xevo g2 TOF · ESI-TOF · POSITIVE) · MassBank Europe (waters xevo g2 TOF · ESI-TOF · POSITIVE) · MassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (positive) · MassBank of North America (MoNA) (qTof · negative) · MassBank of North America (MoNA) (ESI-QTOF · ESI · negative)
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]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [6]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.