Adamantane
Athanor · official
C10H16 · 136.23 g/mol
Also called tricyclodecane, diamondoid
WarningCauses serious eye irritation · Very toxic to aquatic lifeNames and identifiers
- IUPAC name
- adamantane
- Synonyms
- tricyclodecane, diamondoid, Tricyclo[3.3.1.13,7]decane
+ 37 more
Tricyclo[3.3.1.1(3,7)]decane, Tricyclo(3.3.1.13,7)decane, PJY633525U, NSC-527913, DTXSID5022017, CHEBI:40519, tricyclo(3.3.1.1(3,7))decane, RefChem:388771, DTXCID302017, 206-001-4, Adamantan, tricyclo[3.3.1.1~3,7~]decane, MFCD00074719, A 0696; NSC 527913, tricyclo[3.3.1.13,7]decan, tricyclo[3.3.1.1]decane, Adamantane; Tricyclo[3.3.1.1(3),7]decane, EINECS 206-001-4, NSC 527913, UNII-PJY633525U, Adamantane; >99%, Adamantane, >=99%, ADAMANTANE [MI], SCHEMBL834, EC 206-001-4, SCHEMBL12761, SCHEMBL68765, SCHEMBL122837, SCHEMBL190842, SCHEMBL192306, SCHEMBL211317, SCHEMBL975352, orb1220829, orb1301611, SCHEMBL1065540, SCHEMBL1527414, SCHEMBL2013799
- Molecular formula
- C10H16
- Empirical formula
- C5H8
- Molecular weight
- 136.23 g/mol
- Exact mass
- 136.12520
- CAS number
- 281-23-2
- PubChem CID
- 9238
- Canonical SMILES
- C1C2CC3CC1CC(C2)C3
- Isomeric SMILES
- C1C2CC3CC1CC(C2)C3
- InChI
- InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
- InChIKey
- ORILYTVJVMAKLC-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 10
- Rings
- 4
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 1
- H-bond donors
- 0
- H-bond acceptors
- 0
- Rotatable bonds
- 0
- TPSA (Ų)
- 0
- Formal charge
- 0
- XLogP3
- 3.8 PubChem
- Complexity
- 75 PubChem
- Stereocenters
- 0 defined, 4 undefinedCIP: C2: undefined · C4: undefined · C6: undefined · C8: undefined
- Double-bond geometry
- None specified
- Point group
- Td of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C88.16%
- H11.84%
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
- 2.83 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -2.47 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.06 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 136.24
- log P ≤ 5 (Crippen): 2.83
- 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
Warning
Most widely reported: 54 company reports to ECHA. Source [1].
- Harmful or irritant
- Environmental hazard
- H319Causes serious eye irritation (13% of reports)
- H400Very toxic to aquatic life (94.4% of reports)
Precautionary statements: P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, P501
Safety data sheets on the supplier’s page: Ambeed, Biorbyt, Cooke Chemical Co., Ltd.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase
- 13C NMRSpectraBase (Bruker WH-90)
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase
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]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.