4-Methoxycyclohexanol (cis,trans)

HCID 140332

Notes Reactions

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Basic information

CAS: 18068-06-9
Standard SMILES: COC1CCC(O)CC1
InChIKey: PFTGXSGDFZZZFY-UHFFFAOYSA-N
Molecular formula: C7H14O2
Average molar mass: 130.18 g/mol
Monoisotopic mass: 130.09937969

Names & identifiers

Preferred name: 4-Methoxycyclohexanol (cis,trans)
IUPAC: 4-methoxycyclohexan-1-ol
English name: 4-Methoxycyclohexanol
Molecular formula: C7H14O2
Molecular weight: 130.18

Names & synonyms

18068-06-94-methoxycyclohexan-1-ol22188-02-94-Methoxycyclohexanol (cis,trans)DTXSID00170994RefChem:524778DTXCID4093485rac-(1s,4s)-4-methoxycyclohexan-1-ol639-930-2836-350-34-Methoxycyclohexanoltrans-4-Methoxycyclohexanol

Show more names

4-Metho×ycyclohe×anol4-Methoxycyclohexanol(cis- and trans- mixture)

22188-03-0cis-4-MethoxycyclohexanolCyclohexanol, 4-methoxy-(1s,4s)-4-methoxycyclohexan-1-olMFCD00019333(1R,4R)-4-METHOXYCYCLOHEXAN-1-OLMFCD30321112MFCD23701543

Database identifiers

CAS: 18068-06-9、22188-02-9
PubChem CID: 140332
DTXSID: DTXSID00170994
EC Number: 639-930-2、836-350-3
Nikkaji: J108.729K、J771.576E、J771.578A

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 75

Physicochemical properties

Boiling point: 204 · 204-205 °C(Press: 731 Torr)
Density: 0.99 · 0.99±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 14.98 · 14.98±0.40(Predicted)
form: liquid
color: Colourless to light yellow
InChI: InChI=1S/C7H14O2/c1-9-7-4-2-6(8)3-5-7/h6-8H,2-5H2,1H3
InChIKey: PFTGXSGDFZZZFY-UHFFFAOYSA-N
SMILES: C1(O)CCC(OC)CC1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P362+P364
HS Code: 2909498090 · 2909498090

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 25.7% (37 of 144) of reports.

Warning

H315 (74.3%): 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 144 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning