Adamantanone
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Basic information
- CAS
700-58-3- Standard SMILES
O=C1C2CC3CC(C2)CC1C3- InChIKey
IYKFYARMMIESOX-UHFFFAOYSA-N- Molecular formula
- C10H14O
- Average molar mass
- 150.22 g/mol
- Monoisotopic mass
- 150.10446507
Overview
Adamantanone is a member of adamantanones.
Names & identifiers
- Preferred name
- Adamantanone
- IUPAC
- adamantan-2-one
- English name
- 2-Adamantanone
- Molecular formula
- C10H14O
- Molecular weight
- 150.22
Names & synonyms
2-Adamantanone700-58-3Adamantan-2-oneAdamantanone2-Adamantone2-OxoadamantaneTricyclo(3.3.1.13,7)decan-2-oneTricyclo[3.3.1.13,7]decan-2-oneDTXSID9022108UI7W503L08NSC-126345CHEBI:40611
Show more names
1-AdamantanoneAKOS BC-06542- adaMantine2-adamandanoneAdamantan-9-one
RefChem:109635DTXCID602108211-847-2Tricyclo[3.3.1.13,7]decanoneMFCD000747372-adamantanonBRN 1210235AI3-34003
Database identifiers
- CAS
700-58-3- PubChem CID
- 64151
- DTXSID
DTXSID9022108- ChEMBL
CHEMBL2041316- ChEBI
CHEBI:40611- UNII
- UI7W503L08
- EC Number
- 211-847-2
- Nikkaji
- J55.146E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.8
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 177
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 256 · 256-258 °C (subl.)(lit.)
- Boiling point
- 211.78 °C · 211.78°C (rough estimate)
- Density
- 0.8709 · 0.8709 (rough estimate)
- refractive index
- 1.4993 · 1.4993 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- form
- Crystalline Powder
- color
- White to off-white
- BRN
- 1210235 · 1210235
- Henry's Law Constant
- 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Roon et al. (2005)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 25% (2 of 8) of reports.
Danger
H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationTricyclo3.3.1.13,7decanone: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (37.5%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 2
- rtecs
- AU5018000
- hs_code
- 29142900
- risk_code
- 52-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 22-24/25-36-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H402
Chemistry & industry
Applications
Uses2-Adamantanone has been used as a probe for the dimensions and characteristics for the substrate binding pocket of alcohol dehydrogenases.
Uses2-Adamantanone was used in the synthesis of dispiro N-Boc-protected 1,2,4-trioxane and (+/-)-1-(adamantan-2-yl)-2-propanamine.
General Description2-Adamantanone on deprotonation in the gas phase affords the corresponding β-enolate anion. It reacts with 1,1-dilithio-1-sila-2,3,4,5-tetraphenylsilole to yield 5-silafulvene.
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Adamantanone is a member of adamantanones.
Related reactions
171 records
Compound notes
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