CAS 17715-00-3 (Prop-2-yn-1-yl)cyclohexane (HCID 87265)

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Basic information

CAS: 17715-00-3
Standard SMILES: C#CCC1CCCCC1
InChIKey: UARFKZSJGDQRLF-UHFFFAOYSA-N
Molecular formula: C9H14
Average molar mass: 122.21 g/mol
Monoisotopic mass: 122.10955045

Names & identifiers

Preferred name: (Prop-2-yn-1-yl)cyclohexane
IUPAC: prop-2-ynylcyclohexane
English name: 3-Cyclohexyl-1-propyne
Molecular formula: C9H14
Molecular weight: 122.21

Names & synonyms

(prop-2-yn-1-yl)cyclohexaneRefChem:406881626-106-23-Cyclohexyl-1-propyne17715-00-3prop-2-yn-1-ylcyclohexaneprop-2-ynylcyclohexane3-Cyclohexylpropyne2-PropynylcyclohexaneMFCD00041562prop-2-ynyl-cyclohexanePropyne, 3-cyclohexyl-

Show more names

3-cyclohexyl-propynPropargylcyclohexanepropyne,3-cyclohexyl-2-propynyl-cyclohexan(2-propynyl)-cyclohexan

Cyclohexane, 2-propynyl-4-05-00-00419 (Beilstein Handbook Reference)EN300-18528841-Prop-2-ynylcyclohexaneBRN 1849402(2-propynyl)cyclohexaneAI3-178593-Cyclohexyl-1-propyne, 97%

Database identifiers

CAS: 17715-00-3
PubChem CID: 87265
DTXSID: DTXSID90170261
EC Number: 626-106-2
Nikkaji: J51.148J

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 109

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Boiling point: 157 · 157-158 °C(lit.)
Density: 0.845 g/mL · 0.845 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4590(lit.)
Flash point: 95 °F · 95 °F
storage temp.: 2 · Storage temp. 2-8°C
Appearance: Colorless to light yellow Liquid
Water Solubility: Slightly soluble in water.
BRN: 1849402 · 1849402
InChI: 1S/C9H14/c1-2-6-9-7-4-3-5-8-9/h1,9H,3-8H2
InChIKey: UARFKZSJGDQRLF-UHFFFAOYSA-N
SMILES: C#CCC1CCCCC1
CAS DataBase Reference: 17715 · 17715-00-3(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: UK4725000
ridadr: UN 1993 3/PG 3
hs_code: 2902110000
risk_code: 10-22-41
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
hazard_code: Xn
safety_code: 16-26-36
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
Hazard statements: H226-H302-H318
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3
Precautionary statements: P210-P233-P240-P280-P301+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3-Cyclohexyl-1-propyne, is used as a pharmaceutical intermediate. It can be used to produce (5-bromo-4,4,5,5-tetrafluoro-pent-2-enyl)-cyclohexane at the temperature of 40°C. It will need reagents (NH4)2S2O8, HCO2Na·2H2O and solvent dimethylformamide with the reaction time of 3 hours. It is also used as organic synthesis intermediates.