2-Adamantanol

HCID 64149

Notes Reactions

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Basic information

CAS: 700-57-2
Standard SMILES: OC1C2CC3CC(C2)CC1C3
InChIKey: FOWDOWQYRZXQDP-UHFFFAOYSA-N
Molecular formula: C10H16O
Average molar mass: 152.23 g/mol
Monoisotopic mass: 152.12011513

Names & identifiers

Preferred name: 2-Adamantanol
IUPAC: adamantan-2-ol
English name: 2-Adamantanol
Molecular formula: C10H16O
Molecular weight: 152.23

Names & synonyms

2-Adamantanol700-57-2DTXSID00220266RefChem:462882DTXCID00142757211-846-7Adamantan-2-ol2-HydroxyadamantaneTricyclo[3.3.1.13,7]decan-2-olMFCD000747442-Adamantanol, 97%EINECS 211-846-7

Show more names

2-AD-OH2-ADA-OHadamantol-2AKOS BC-06522-adamanthanolAdamantane-4-ol2-Adamantanol >

tricyclo[3.3.1.1~3,7~]decan-2-olCHEMBL1269176HMS1787B032-Tricyclo[3.3.1.13, 7]decanolCS-W000383NSC 193480A0720Z56757309

Database identifiers

CAS: 700-57-2
PubChem CID: 64149
DTXSID: DTXSID00220266
ChEMBL: CHEMBL1269176
EC Number: 211-846-7
Nikkaji: J4.486E、J722.032D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 148

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Melting point: 258 · 258-262 °C (lit.)
Boiling point: 214.73 °C · 214.73°C (rough estimate)
Density: 0.8544 · 0.8544 (rough estimate)
refractive index: 1.488 · 1.4880 (estimate)
storage temp.: 30 °C · Store below +30°C.
solubility: soluble in Methanol
pka: 14.93 · 14.93±0.20(Predicted)
form: Crystalline Powder
color: White to off-white
Water Solubility: INSOLUBLE
BRN: 1903957 · 1903957
InChI: InChI=1S/C10H16O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-11H,1-5H2
InChIKey: FOWDOWQYRZXQDP-UHFFFAOYSA-N
SMILES: C12CC3CC(CC(C3)C1O)C2
CAS DataBase Reference: 700 · 700-57-2(CAS DataBase Reference)
NIST Chemistry Reference: -2 · Adamantan-2-ol(700-57-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36-26-25-24
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29061900 · 29061900
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.