1-Phenylcyclohexanol

HCID 15319

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Basic information

CAS: 1589-60-2
Standard SMILES: OC1(c2ccccc2)CCCCC1
InChIKey: DTTDXHDYTWQDCS-UHFFFAOYSA-N
Molecular formula: C12H16O
Average molar mass: 176.25 g/mol
Monoisotopic mass: 176.12011513

Names & identifiers

Preferred name: 1-Phenylcyclohexanol
IUPAC: 1-phenylcyclohexan-1-ol
English name: 1-Phenylcyclohexanol
Molecular formula: C12H16O
Molecular weight: 176.25

Names & synonyms

1-Phenylcyclohexanol1589-60-2CYCLOHEXANOL, 1-PHENYL-1-Phenyl-1-cyclohexanol1-Phenylcyclohexanol-1BRN 1818360EINECS 216-456-0NSC 21999Benzene, cyclohex-1-yl-1-ol-AI3-13205DTXSID801665374-06-00-03908 (Beilstein Handbook Reference)

Show more names

1-phenyl-cyclohexano1-phenylcyclohexylol1-PhenyylcyclohexanolCyclohexanol,1-phenyl-

RefChem:76986DTXCID4089028216-456-0DTTDXHDYTWQDCS-UHFFFAOYSA-N1-phenylcyclohexan-1-olMFCD000213938WL3HZ5FB31-phenyl-cyclohexanol

Database identifiers

CAS: 1589-60-2
PubChem CID: 15319
DTXSID: DTXSID80166537
UNII: 8WL3HZ5FB3
EC Number: 216-456-0
Nikkaji: J80.251D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 58 · 58-62 °C
Boiling point: 153 °C · 153 °C (20 mmHg)
Density: 1.035 · 1.0350
refractive index: 1.5415 · 1.5415 (estimate)
Flash point: 153 °C/20mm · 153°C/20mm
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: powder to crystal
pka: 14.49 · 14.49±0.20(Predicted)
color: White to Light yellow
BRN: 1818360 · 1818360
InChI: InChI=1S/C12H16O/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8,13H,2,5-6,9-10H2
InChIKey: DTTDXHDYTWQDCS-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)(O)CCCCC1
EWG's Food Scores: 1 · 1
FDA UNII: 8 WL3HZ5FB3 · 8WL3HZ5FB3
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Safety Statements: 24 · 24/25
RTECS: 699900 · GW0699900
HS Code: 2906.29 · 2906.29.6000

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.