CAS 30389-18-5 1-Ethynylcyclohexylamine (HCID 121691)

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Basic information

CAS: 30389-18-5
Standard SMILES: C#CC1(N)CCCCC1
InChIKey: GDKOYYDQISQOMH-UHFFFAOYSA-N
Molecular formula: C8H13N
Average molar mass: 123.2 g/mol
Monoisotopic mass: 123.10479942

Names & identifiers

Preferred name: 1-Ethynylcyclohexylamine
IUPAC: 1-ethynylcyclohexan-1-amine
English name: 1-Ethynylcyclohexylamine
Molecular formula: C8H13N
Molecular weight: 123.2

Names & synonyms

1-Ethynylcyclohexylamine30389-18-5Cyclohexanamine, 1-ethynyl-1-ethynylcyclohexan-1-amineEINECS 250-172-8Z445AV6Q6J1-AMINO-1-ETHYNYLCYCLOHEXANEDTXSID50675541-ETHYNYL-1-AMINOCYCLOHEXANERefChem:432736DTXCID9038189250-172-8

Show more names

CBI-BB ZERO/0055041-ethynyl-cyclohexanamin1-Ethynylcyclohexylamine 98%Cyclohexanamine, 1-ethynyl- (9CI)

1-ethynylcyclohexanamineMFCD00001489Cyclohexanamine,1-ethynyl-1-Ethynyl-cyclohexylamine1-ethynylcyclohexaneamine1-ethynylcyclohexyl amine1-ethinyl-cyclohexyl-amineUNII-Z445AV6Q6J

Database identifiers

CAS: 30389-18-5
PubChem CID: 121691
DTXSID: DTXSID5067554
UNII: Z445AV6Q6J
EC Number: 250-172-8
Nikkaji: J249.980K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 26 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 134

Physicochemical properties

Boiling point: 65 · 65-66 °C20 mm Hg(lit.)
Density: 0.913 g/mL · 0.913 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.482(lit.)
Flash point: 108 °F · 108 °F
storage temp.: 2 · 2-8°C, protect from light
pka: 7.76 · 7.76±0.70(Predicted)
form: liquid
Appearance: Colorless to light yellow Liquid
Sensitive: Air Sensitive
InChI: 1S/C8H13N/c1-2-8(9)6-4-3-5-7-8/h1H,3-7,9H2
InChIKey: GDKOYYDQISQOMH-UHFFFAOYSA-N
SMILES: NC1(CCCCC1)C#C
FDA UNII: 445 AV6Q6J · Z445AV6Q6J
EPA Substance Registry System: 1 · Cyclohexanamine, 1-ethynyl- (30389-18-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (97.7%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (97.7%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 2734 8/PG 2
hs_code: 29213000
risk_code: 10-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05
hazard_code: C
safety_code: 16-26-27-36/37/39-45
hazard_class: 8
Storage Class: 3 - Flammable liquids
packing_group: II
Hazard statements: H226-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCyclohexanamine, 1-ethynyl-: ACTIVE

Applications

Uses1-Ethynylcyclohexylamine was used in the synthesis of bicyclic and tetracyclic compounds. It was also used as a substrate in the reaction of a series of alkynes with mercury(II)acetate.