CAS 931-49-7 1-Ethynylcyclohexene (HCID 79128)

Overview

structure in first source

Names & identifiers

Preferred name: 1-Ethynylcyclohexene
IUPAC: 1-ethynylcyclohexene
English name: 1-Ethynylcyclohexene
Molecular formula: C8H10
Molecular weight: 106.17

Names & synonyms

1-ethynylcyclohexene931-49-7Cyclohexene, 1-ethynyl-1-ethynyl-1-cyclohexene7TJ42SRP2ZDTXSID5073244RefChem:432735DTXCID9048855618-915-41-ethynylcyclohex-1-eneethynylcyclohexeneMFCD00001568

Show more names

TIMTEC-BB SBB0026481-ethynyl-cyclohexen1-ethvnvlcvclohexene1-Cyclohexenylacetylene1-(1-Cyclohexenyl)ethyne

(1-Cyclohexenyl)acetyleneUNII-7TJ42SRP2Z1-ETHYNYL-CYCLOHEXENEcyclohexenylacetylene1-Ethynylcyclohexene, 99%CYCLOHEX-1-ENYLACETYLENESY045891F14623

Database identifiers

CAS: 931-49-7
PubChem CID: 79128
DTXSID: DTXSID5073244
ChEMBL: CHEMBL232741
UNII: 7TJ42SRP2Z
EC Number: 618-915-4
Nikkaji: J329.372F

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 143

Experimental & physicochemical properties

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

Physicochemical properties

Boiling point: 148 · 148-151 °C(lit.)
Density: 0.903 g/mL · 0.903 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.496(lit.)
Flash point: 85 °F · 85 °F
storage temp.: 2 · 2-8°C
form: clear liquid
color: Colorless to Light orange to Yellow
λmax: 224 nm · 224nm(EtOH)(lit.)
InChI: 1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,6H,3-5,7H2
InChIKey: DKFHWNGVMWFBJE-UHFFFAOYSA-N
SMILES: C#CC1=CCCCC1
FDA 21 CFR: 175.32 · 175.320
Indirect Additives used in Food Contact Substances: 1 · 1-ETHYNYLCYCLOHEXENE
FDA UNII: 7 TJ42SRP2Z · 7TJ42SRP2Z
EPA Substance Registry System: 1 · Cyclohexene, 1-ethynyl- (931-49-7)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36/37/39
RIDADR: 3295 · UN 3295 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 2902110000 · 2902110000
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Cyclohexene, 1-ethynyl-

Cyclohexene, 1-ethynyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3295 3/PG 3
hs_code: 2902110000
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 16-26-36/37/39
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses1-ETHYNYLCYCLOHEXENE can be used to prepare 4-phenoxyquinoline-N-sulfonylamidine compounds with the following structure. These compounds can act as tyrosine kinase inhibitors, especially c-Met inhibitors. c-Met is highly expressed in most solid tumors and some sarcomas and is closely associated with poor prognosis, such as lung cancer, breast cancer, colon cancer, prostate cancer, liver cancer, gastric cancer, and glioma. Furthermore, patients with high HGF/c-Met expression levels have stronger resistance to chemotherapy and radiotherapy. Besides abnormal HGF/c-Met expression, c-Met can also be activated in cancer patients through gene mutation and gene amplification.