2-Methyl-2-adamantanol

HCID 136545

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Basic information

CAS: 702-98-7
Standard SMILES: CC1(O)C2CC3CC(C2)CC1C3
InChIKey: JKOZWMQUOWYZAB-UHFFFAOYSA-N
Molecular formula: C11H18O
Average molar mass: 166.26 g/mol
Monoisotopic mass: 166.1357652

Names & identifiers

Preferred name: 2-Methyl-2-adamantanol
IUPAC: 2-methyladamantan-2-ol
English name: 2-Methyl-2-adamantanol
Molecular formula: C11H18O
Molecular weight: 166.26

Names & synonyms

2-Methyl-2-adamantanol702-98-7DTXSID60220469RefChem:1063683DTXCID101429602-methyladamantan-2-olMFCD000748112-Adamantanol, 2-methyl-Tricyclo[3.3.1.13,7]decan-2-ol, 2-methyl-2-Methyl-2-adamantolNSC193482Tricyclo[3.3.1.13, 2-methyl-

Show more names

ST5437305323101_SIALAKOS BC-0511ZINC01037087SR-01000637601-1Maybridge1_004158RARECHEM AQ TC 1054Methyl-2-adaMantanol

STK365641NSC-193482AC-16651SY048714CS-0091562F15460EN300-3458567tricyclo[3.3.1.1~3,7~]decan-2-ol, 2-methyl-

Database identifiers

CAS: 702-98-7
PubChem CID: 136545
DTXSID: DTXSID60220469
ChEMBL: CHEMBL500891
Nikkaji: J758.189K

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 214 · 214-218 °C
Boiling point: 234.5 °C · 234.5°C (rough estimate)
Density: 0.8802 · 0.8802 (rough estimate)
refractive index: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Crystalline Powder
pka: 14.99 · 14.99±0.20(Predicted)
color: White
Water Solubility: insoluble
InChI: InChI=1S/C11H18O/c1-11(12)9-3-7-2-8(5-9)6-10(11)4-7/h7-10,12H,2-6H2,1H3
InChIKey: JKOZWMQUOWYZAB-UHFFFAOYSA-N
SMILES: C12CC3CC(CC(C3)C1(C)O)C2
CAS DataBase Reference: 702 · 702-98-7(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2-Methyl-2-adamantanol(702-98-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36-26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29029090 · 29029090