Cyclogeraniolane

HCID 18309

Notes Reactions

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Basic information

CAS: 3073-66-3
Standard SMILES: CC1CCCC(C)(C)C1
InChIKey: PYOLJOJPIPCRDP-UHFFFAOYSA-N
Molecular formula: C9H18
Average molar mass: 126.24 g/mol
Monoisotopic mass: 126.14085058

Names & identifiers

Preferred name: Cyclogeraniolane
IUPAC: 1,1,3-trimethylcyclohexane
English name: 1,1,3-TRIMETHYLCYCLOHEXANE
Molecular formula: C9H18
Molecular weight: 126.24

Names & synonyms

1,1,3-TRIMETHYLCYCLOHEXANE3073-66-3CyclogeraniolaneCyclohexane, 1,1,3-trimethyl-3,3,5-trimethylcyclohexaneEINECS 221-347-6NSC 73965BRN 1900451L13QEP2K04AI3-28795NSC-73965DTXSID60858746

Show more names

1,1,3-Trimethycyclohexane1,1,3-trimethyl-cyclohexan2,2,4-Trimethylcyclohexanecyclohexane,1,1,3-trimethyl-1,1,3-Trimethylcyclohexane >1,1,3-TRIMETHYLCYCLOHEXANE 99+%C9 H18, 1,1,3-Trimethylcyclohexane1,1,3-Trimethylcyclohexane in cyclohexane

4-05-00-00137 (Beilstein Handbook Reference)RefChem:580310Cyclohexane, 1,1,3trimethylDTXCID40809478221-347-6MFCD000394621,1,3-trimethyl-cyclohexaneNSC73965

Database identifiers

CAS: 3073-66-3
PubChem CID: 18309
DTXSID: DTXSID60858746
UNII: L13QEP2K04
EC Number: 221-347-6
Nikkaji: J13.001J

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 92.2

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]

SolventsSolvents -> Aliphatics, Saturated (<C12)

SpringerMaterials PropertiesBoiling point

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -65.75 °C · -65.75°C
Boiling point: 136 · 136-138°C
Density: 0 · 0,778 g/cm3
vapor pressure: 11.1 · 11.1 (estimated using Antoine equation, Dean, 1987)
refractive index: 20 · n20/D 1.429
Flash point: 18 °C · 18°C
solubility: Miscible with cyclopentane, cyclohexane, methylcyclohexane, dimethylcyclohexane, and trimethylcyclohexane isomers.
form: clear liquid
pka: 14 · >14 (Schwarzenbach et al., 1993)
color: Colorless to Almost colorless
Odor: green sweet
Water Solubility: 1.77 mg/kg · 1.77 mg/kg at 25 °C (shake flask-GLC, Price, 1976)
Henry's Law Constant: 1.1 at · 1.1 at 25 °C (Mackay and Shiu, 1981)
LogP: 4.614 · 4.614 (est)
CAS DataBase Reference: 3073 · 3073-66-3(CAS DataBase Reference)
FDA UNII: 13 QEP2K04 · L13QEP2K04
EPA Substance Registry System: 1 · Cyclohexane, 1,1,3-trimethyl- (3073-66-3)
Symbol(GHS): 8 · GHS08,GHS02
Signal word: Danger
Hazard statements: 304 · H304-H225
Precautionary statements: 501 · P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405
Hazard Codes: F,Xn
Risk Statements: 11 · 11-65
Safety Statements: 9 · 9-16-29-33-62
RIDADR: 1993 · 1993
RTECS: 7650000 · GV7650000
HS Code: 2902.19 · 2902.19.0050
HazardClass: 3.1 · 3.1
PackingGroup: II
Toxicity: 50 · EC50 (48-h static bioassay) for Daphnia pulex 1,000 μg/L (Passino-Reader et al., 1997).

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 75% (3 of 4) of all reports.

Danger

H225 (25%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryIntravenous LD50 (mouse) = 18 mg/kg; [RTECS] See Cyclohexane.

Hazard Classes and CategoriesFlam. Liq. 2 (25%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

rtecs: GV7650000
ridadr: 1993
hs_code: 2902.19.0050
Toxicity: EC50 (48-h static bioassay) for Daphnia pulex 1,000 μg/L (Passino-Reader et al., 1997).
risk_code: 11-65
Signal word: Danger
Symbol(GHS): GHS08,GHS02
hazard_code: F,Xn
safety_code: 9-16-29-33-62
hazard_class: 3.1
packing_group: II
Hazard statements: H304-H225
Precautionary statements: P501-P240-P210-P233-P243-P241-P242-P280-P370+P378-P331-P303+P361+P353-P301+P310-P403+P235-P405