CAS 116-02-9 3,3,5-Trimethylcyclohexanol (HCID 8298)

Names & identifiers

Preferred name: 3,3,5-Trimethylcyclohexanol
IUPAC: 3,3,5-trimethylcyclohexan-1-ol
English name: 3,3,5-Trimethylcyclohexanol
Molecular formula: C9H18O
Molecular weight: 142.24

Names & synonyms

3,3,5-TRIMETHYLCYCLOHEXANOL116-02-9HomomentholCyclonolCyclohexanol, 3,3,5-trimethyl-Isophorol, dihydro-3,3,5-Trimethyl-1-cyclohexanol1-Methyl-3-dimethylcyclohexanol-53,5,5-TrimethylcyclohexanolDTXSID904181508CL3G94GHDTXCID7021815

Show more names

TMCITM1M-HOMOMENTHOL3,3,5-trimethyldihydro-isophoro

CHEBI:59065NSC-4008RefChem:485183204-122-73,3,5-trimethylcyclohexan-1-oldihydroisophorolNSC 4008MFCD00019378

Database identifiers

CAS: 116-02-9、767-54-4
PubChem CID: 8298
DTXSID: DTXSID9041815
ChEMBL: CHEMBL3186608
ChEBI: CHEBI:59065
EC Number: 204-122-7、212-183-6
Nikkaji: J46.555K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 118

Physicochemical properties

Melting point: 30 · 30-32 °C
Boiling point: 193 · 193-196 °C
Density: 0.86 · 0.86
vapor pressure: 1 hPa · 1 hPa (50 °C)
FEMA: 3962 · 3962 | 3,5,5-TRIMETHYLCYCLOHEXANOL
refractive index: 1.4559 · 1.4559 (estimate)
FLAVIS Number: 2.209 · 02.209 | 3,3,5-Trimethylcyclohexan-1-ol
Flash point: 81 °C · 81 °C
storage temp.: 30 °C · Store below +30°C.
solubility: 1.8 g/L · 1.8 g/L
pka: 15.35 · 15.35±0.60(Predicted)
form: powder to lump to clear liquid
color: A translucent, colourless, fused mass or crystals with a powerful menthol-like odour
PH: 7 · 7 (1.8g/l, H2O, 20°C)
Odor: 100 % · at 100.00 %. mint cool mentholic musty spicy
Odor Type: minty
explosive limit: 1.5 % · 1.5%(V)
Water Solubility: 1.8 g/L · 1.8 g/L (20 ºC)
JECFA Number: 1099 · 1099
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
InChIKey: BRRVXFOKWJKTGG-UHFFFAOYSA-N
SMILES: OC1CC(CC(C)(C1)C)C
LogP: 2.87 · 2.87
Substances Added to Food (formerly EAFUS): 3 · 3,3,5-TRIMETHYLCYCLOHEXANOL
CAS DataBase Reference: 116 · 116-02-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 CL3G94GH · 08CL3G94GH
NIST Chemistry Reference: 3 · Cyclohexanol, 3,3,5-trimethyl-(116-02-9)
EPA Substance Registry System: 3 · Cyclohexanol, 3,3,5-trimethyl- (116-02-9)
UNSPSC Code: 12352104 · 12352104
NACRES: 5 · NA.05
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 315 · H315-H318
Precautionary statements: 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P362+P364
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 39 · 39-26
RIDADR: 1760 · UN1760
WGK Germany: 1 slightly · WGK 1 slightly water endangering
RTECS: 875000 · GW0875000
Autoignition Temperature: 375 °C · 375 °C DIN 51794
TSCA: TSCA listed
HS Code: 2906 · 2906 19 00
HazardClass: 8 · 8
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2
Hazardous Substances Data: 116 · 116-02-9(Hazardous Substances Data)
Toxicity: 50 orally · LD50 orally in Rabbit: 3250 mg/kg LD50 dermal Rabbit 2430 mg/kg
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

wgk: WGK 1 slightly water endangering
tsca: TSCA listed
rtecs: GW0875000
ridadr: UN1760
hs_code: 2906 19 00
Toxicity: LD50 orally in Rabbit: 3250 mg/kg LD50 dermal Rabbit 2430 mg/kg
risk_code: 36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
safety_code: 39-26
hazard_class: 8
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H318
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Dam. 1Skin Irrit. 2
Autoignition Temperature: 375 °C DIN 51794
Precautionary statements: P264-P280-P302+P352-P305+P351+P338-P332+P313-P362+P364
Hazardous Substances Data: 116-02-9(Hazardous Substances Data)

Chemistry & industry

Applications

OccurrenceHas apparently not been reported to occur in nature.

UsesMenthol and camphor substitute, antifoaming agent, hydraulic fluids and textile soaps, odor masking, esterification agent, pharmaceuticals,wax additive, printing inks.

Preparation methods

PreparationBy complete hydrogenation of isophorone (Arctander, 1969).

Upstream & downstream products

Upstream raw materials

4-Methyl-1-cyclohexene (5R)-3,3,5-trimethylcyclohexan-1-one 3,3,5-Trimethylcyclohexanone

Downstream products

Cyclohexanone, 3,3,5-trimethyl-, (5S)-3,5,5-Trimethyl-2-cyclohexen-1-ol CYCLANDELATE

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

湖北宥澄新材料科技有限公司17764017698 13163370568 · [email protected]

Additional notes

DefinitionChEBI: A secondary alcohol that is cyclohexanol substituted by two methyl groups at the 3-position and one methyl group at the 5-position. It exhibits inhibitory activity against HMG-CoA reductase ( EC 1.1.1.34/EC 1.1.1.88).