2-(Tricyclo(3.3.1.1'3,7)dec-1-yl)ethanol

HCID 110810CAS 6240-11-5

Substructure search Find similar structures

Basic information

Standard SMILES: OCCC12CC3CC(CC(C3)C1)C2
InChIKey: ZBIDZPHRNBZTLT-UHFFFAOYSA-N
Molecular formula: C12H20O
Average molar mass: 180.29 g/mol
Monoisotopic mass: 180.15141526

Names & identifiers

Preferred name: 2-(Tricyclo(3.3.1.1'3,7)dec-1-yl)ethanol
IUPAC: 2-(1-adamantyl)ethanol
English name: 1-Adamantaneethanol
Molecular formula: C12H20O
Molecular weight: 180.29

Names & synonyms

6240-11-5DTXSID302114652-(Tricyclo(3.3.1.1'3,7)dec-1-yl)ethanolEINECS 228-353-8RefChem:462449DTXCID30133956228-353-81-Adamantaneethanol2-(1-Adamantyl)ethanol2-(adamantan-1-yl)ethanol2-(adamantan-1-yl)ethan-1-olMFCD00074756

Show more names

ST5202977EU-0033464IDI1_019540AKOS BB-8707ZINC01271108Oprea1_402313188115_ALDRICHChemDiv3_000222

1-Adamantanethanol1-(2-Hydroxyethyl)adamantaneTricyclo(3.3.1.13,7)decaneethanol71411-98-81-Hydroxy-2-(adamant-1-yl)ethaneAKOS001022021AKOS023552912tricyclo[3.3.1.1~3,7~]decane-1-ethanol

Database identifiers

CAS: 6240-11-5、71411-98-8
PubChem CID: 110810
DTXSID: DTXSID30211465
EC Number: 228-353-8、275-406-6
Nikkaji: J150.803B

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 168

Physicochemical properties

Melting point: 66 · 66-69 °C(lit.)
Boiling point: 253.13 °C · 253.13°C (rough estimate)
Density: 0.9003 · 0.9003 (rough estimate)
refractive index: 1.505 · 1.5050 (estimate)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Insoluble in water
form: powder to crystal
pka: 15.32 · 15.32±0.10(Predicted)
color: White to Almost white
BRN: 1855382 · 1855382
Stability: Stable. Incompatible with strong oxidizing agents, strong acids, acid halides.
InChI: InChI=1S/C12H20O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h9-11,13H,1-8H2
InChIKey: ZBIDZPHRNBZTLT-UHFFFAOYSA-N
SMILES: C12(CCO)CC3CC(CC(C3)C1)C2
CAS DataBase Reference: 6240 · 6240-11-5(CAS DataBase Reference)
NIST Chemistry Reference: 1 · 1-Adamantaneethanol(6240-11-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-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
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29061990 · 29061990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29061990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses1-Adamantaneethanol was used in the synthesis of:4-(adamant-1-ylethylenoxycarbonyl)phthalanhydridepoly(2-methoxy-5-cyclohexylmethyloxy-p-phenylene vinylene)adamantine-containing phthalocyanines