Basic information
- CAS
589-91-3- Standard SMILES
CC1CCC(O)CC1- InChIKey
MQWCXKGKQLNYQG-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Overview
4-methylcyclohexan-1-ol is an organic molecular entity.
Names & identifiers
- Preferred name
- 4-Methylcyclohexanol
- IUPAC
- 4-methylcyclohexan-1-ol
- English name
- 4-Methylcyclohexanol
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
4-METHYLCYCLOHEXANOL589-91-34-methylcyclohexan-1-olCyclohexanol, 4-methyl-1UK9W4X7H9DTXSID0060434NSC-3714RefChem:525573DTXCID6042498209-664-8trans-4-Methylcyclohexanolcis-4-Methylcyclohexanol
Show more names
4-METHYLHEXALIN4-methyl-cyclohexanoP-METHYLCYCLOHEXANOL4-Hexahydromethylphenolp-Hexahydromethylphenol4-Methylcyclohexanol,c&t
7731-29-57731-28-4Cyclohexanol, 4-methyl-, cis-Cyclohexanol, 4-methyl-, trans-1-Methyl-4-cyclohexanol4-methylcyclohexyl alcoholHexahydro-p-cresolZLJ21O6WVR
Database identifiers
- CAS
589-91-3、7731-28-4、7731-29-5- PubChem CID
- 11524
- DTXSID
DTXSID0060434- ChEBI
CHEBI:232315- UNII
- 1UK9W4X7H9、JUW70559WV、ZLJ21O6WVR
- EC Number
- 209-664-8、231-789-1、231-790-7
- Nikkaji
- J1.212B、J43.552J、J43.556B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 62.8
Experimental & physicochemical properties
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesDensity
LogP
1.79
1.79
DensityRelative density (water = 1): 0.92
SolubilitySolubility in water: poor
Flash Point70 °C c.c.
Boiling Point173 °C
Melting Point-9.2 °C (cis-isomer)
Vapor DensityRelative vapor density (air = 1): 3.9
Vapor Pressure0.29 [mmHg]
Physical Description
Colorless liquid; [ICSC]
COLOURLESS LIQUID.
Autoignition Temperature295 °C
Physicochemical properties
- Melting point
- -41 °C · -41 °C
- Boiling point
- 171 · 171-173 °C(lit.)
- Density
- 0.914 g/mL · 0.914 g/mL at 25 °C(lit.)
- vapor density
- 3.94 · 3.94 (vs air)
- vapor pressure
- 1.5 mm · 1.5 mm Hg ( 30 °C)
- refractive index
- 20 · n20/D 1.458(lit.)
- Flash point
- 158 °F · 158 °F
- storage temp.
- Store at room temperature
- form
- Viscous Liquid
- pka
- 15.32 · 15.32±0.40(Predicted)
- color
- Clear colorless to yellow
- Water Solubility
- slightly soluble
- BRN
- 1445998 · 1445998
- Henry's Law Constant
- 2.5 · 2.5×100 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- Dielectric constant
- 13.3 · 13.300000000000001
- InChI
- 1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3
- InChIKey
- MQWCXKGKQLNYQG-UHFFFAOYSA-N
- SMILES
- CC1CCC(O)CC1
- LogP
- 1.79 · 1.790
- CAS DataBase Reference
- 589 · 589-91-3(CAS DataBase Reference)
- FDA UNII
- 1 UK9W4X7H9 · 1UK9W4X7H9
- NIST Chemistry Reference
- 4 · 4-Methylcyclohexanol(589-91-3)
- EPA Substance Registry System
- 4 · Cyclohexanol, 4-methyl- (589-91-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 227 · H227-H302-H315-H336
- Precautionary statements
- 210 e-P280a-P370+P378a-P403+P235-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P370+P378-P403+P233-P405-P501 · P210e-P280a-P370+P378a-P403+P235-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P370+P378-P403+P233-P405-P501
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Risk Statements
- 20 · 20
- Safety Statements
- 24 · 24/25
- RIDADR
- 2617 · 2617
- WGK Germany
- 1 · 1
- Autoignition Temperature
- 563 °F · 563 °F
- TSCA
- TSCA listed
- HazardClass
- CBL
- HS Code
- 29061200 · 29061200
- Storage Class
- 10 · 10 - Combustible liquids
- Excepted Quantities
- Non-Hazardous
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]
Hazard information
Regulatory Information
Chemical: Cyclohexanol, 4-methyl-
Cyclohexanol, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Fire HazardsCombustible. Above 70 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A mild skin and eye irritant; High vapor concentrations may cause eye and upper respiratory tract irritation; [ICSC] May cause irritation; Mildly toxic by ingestion; Fumes are narcotic and may cause liver and kidney injury; [Alfa Aesar MSDS] See Methylcyclohexanol.
Hazard Classes and Categories
Acute Tox. 4 (95.3%)
Acute Tox. 4 (95.2%)
Flam. Liq. 4 (25%)
Safety & protection
Fire FightingUse AFFF, alcohol-resistant foam, dry powder, carbon dioxide.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Refer for medical attention .
Safe StorageVentilation along the floor.
Spillage DisposalCollect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. Above 70 °C use a closed system and ventilation.
Inhalation RiskA harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Long Term ExposureRepeated or prolonged contact with skin may cause dermatitis.
Effects of Short Term ExposureThe substance is mildly irritating to the eyes and skin. The vapour at high levels is irritating to the eyes and upper respiratory tract.
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour and by ingestion.
Signs and Symptoms
Cough. Headache.
Redness.
Redness.
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 2617
- hs_code
- 29061200
- risk_code
- 20
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- CBL
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227-H302-H315-H336
- Excepted Quantities
- Non-Hazardous
- Autoignition Temperature
- 563 °F
- Precautionary statements
- P210e-P280a-P370+P378a-P403+P235-P501a-P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P304+P340+P312-P370+P378-P403+P233-P405-P501
Chemistry & industry
Uses & manufacturing
UsesUsed as a solvent, lubricant antioxidant, and blending agent for textile soaps and detergents; [Alfa Aesar MSDS]
General Manufacturing InformationCyclohexanol, 4-methyl-: ACTIVE
Applications
Uses4-Methylcyclohexanol, mixture of cis and trans was used to study the effects of 4-Methylcyclohexanol on oviposition.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
12 records
Compound notes
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