3,5-Dimethylcyclohexan-1-ol

HCID 21584

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Basic information

CAS: 17373-17-0
Standard SMILES: CC1CC(C)CC(O)C1
InChIKey: WIYNOPYNRFPWNB-UHFFFAOYSA-N
Molecular formula: C8H16O
Average molar mass: 128.21 g/mol
Monoisotopic mass: 128.12011513

Names & identifiers

Preferred name: 3,5-Dimethylcyclohexan-1-ol
IUPAC: 3,5-dimethylcyclohexan-1-ol
English name: 3,5-Dimethylcyclohexanol
Molecular formula: C8H16O
Molecular weight: 128.21

Names & synonyms

3,5-DIMETHYLCYCLOHEXANOL5441-52-13,5-Dimethylcyclohexan-1-olEINECS 226-630-8DTXSID20871133NSC 21130RefChem:487027DTXCID60818805226-630-8Cyclohexanol, 3,5-dimethyl-MFCD00001447767-13-5

Show more names

Nsc21130HEXAHYDRO-M-5-XYLENOL3,5-diMethylcyclohe×anol3,5-Dimethylcyclohexanol,c&t3,5-DiMethylcyclohexanol 1-HYDROXY-3,5-DIMETHYLCYCLOHEXANE3 5-DIMETHYLCYCLOHEXANOL 95% MIXTURE &3,5-Dimethylcyclohexanol (mixture of isomers)

3.5-Dimethylcyclohexanol(1alpha,3alpha,5alpha)-3,5-Dimethylcyclohexanol(1alpha,3alpha,5beta)-3,5-Dimethylcyclohexanol17373-17-0D89705Cis,trans,trans-3,5-dimethylcyclohexanol767-14-64-(4-Hydroxy-phenyl)-1-(tetrahydro-furan-2-ylmethyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester

Database identifiers

CAS: 17373-17-0、5441-52-1、767-13-5、767-14-6
PubChem CID: 21584
DTXSID: DTXSID20871133
ChEBI: CHEBI:88850
EC Number: 226-630-8
Nikkaji: J100.641J

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 80

Experimental & physicochemical properties

Kovats Retention Index · 3 items

972；974

1809

1053；1025

Physicochemical properties

Melting point: 11 · 11-12 °C(lit.)
Boiling point: 185 · 185-186 °C(lit.)
Density: 0.892 g/mL · 0.892 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.455(lit.)
Flash point: 164 °F · 164 °F
storage temp.: Store at room temperature
solubility: almost transparency in Methanol
form: powder to lump to clear liquid
pka: 15.33 · 15.33±0.60(Predicted)
color: White or Colorless to Almost white or Almost colorless
BRN: 2036694 · 2036694
LogP: 2.353 · 2.353 (est)
CAS DataBase Reference: 5441 · 5441-52-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 23 · 23-24/25
WGK Germany: 3 · 3
HS Code: 2906190090 · 2906190090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, 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.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

wgk: 3
hs_code: 2906190090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 23-24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3,5-Dimethylcyclohexanol may be used in the preparation of 1-chloro-3,5-dimethylcyclohexane.

General Description3,5-Dimethylcyclohexanol has been reported to be present in the essential oil from Pouteria splendens leaves by GC-MS analysis.