1-Ethinylcyclohexanol

1-Ethynylcyclohexanol

HCID 6525CAS 28652-54-2

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Grundinformationen

Standard-SMILES: C#CC1(O)CCCCC1
InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N
Summenformel: C8H12O
Durchschnittliche Molmasse: 124,18 g/mol
Monoisotopische Masse: 124,088815

Überblick

See also: Cyclohexanol, ethynyl- (annotation moved to).

Namen und Bezeichner

Bevorzugter Name: 1-Ethynylcyclohexanol
IUPAC: 1-ethynylcyclohexan-1-ol
Lokaler Name: 1-Ethinylcyclohexanol
Englischer Name: 1-Ethynyl-1-cyclohexanol
Summenformel: C8H12O
Molmasse: 124.18

Namen und Synonyme

1-Ethynyl-1-cyclohexanol1-Ethynylcyclohexanol78-27-31-Ethynylcyclohexan-1-olEthynylcyclohexanolCYCLOHEXANOL, 1-ETHYNYL-(1-Hydroxycyclohexyl)ethyne1-Ethynyl-1-hydroxycyclohexaneDTXSID0021757NSC 8194EINECS 201-100-9BRN 0471404

Weitere Namen anzeigen

1-ETHINYL-1-CYCLOHEXANOLHCC-OH-1-cycLnsc8194ohexanoL1-EthynyL

1-Hydroxy-1-ethynylcyclohexaneAI3-070646RV04025EHNSC-8194DTXCID801757EC 201-100-94-06-00-00348 (Beilstein Handbook Reference)1Ethynyl1cyclohexanol

Datenbank-Bezeichner

CAS: 28652-54-2、78-27-3
PubChem CID: 6525
DTXSID: DTXSID0021757
ChEMBL: CHEMBL394631
UNII: 6RV04025EH
EC Number: 201-100-9、249-123-3
Nikkaji: J55.435I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 134

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesOptical coefficient

LogP1.73

Vapor Pressure0.13 [mmHg]

Food Contact Substances · 4 Einträge

FCS -> FDA Cumulative Estimated Daily Intake (CEDI)

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

FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications

Physical Description · 2 Einträge

Other Solid

White crystalline solid with a slight odor; mp = 30-33 deg C; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-33 °C(lit.)
Siedepunkt: 180 °C · 180 °C(lit.)
Dichte: 0.967 g/mL · 0.967 g/mL at 25 °C(lit.)
Dampfdruck: 1 mm · <1 mm Hg ( 20 °C)
Brechungsindex: 1.481 · 1.481-1.484
Flammpunkt: 163 °F · 163 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 10 g/L · 10 g/L (20°C)
Aggregatzustand: Liquid After Melting
pka: 13.34 · 13.34±0.20(Predicted)
Farbe: Clear colorless to light yellow
PH: 7 · 7 (1g/l, H2O, 20℃)
Explosionsgrenze: 1.3 · 1.3-8.7%(V)
Wasserlöslichkeit: 10 g/L · 10 g/L (20 ºC)
BRN: 471404 · 471404
InChI: 1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N
SMILES: OC1(CCCCC1)C#C
LogP: 1.49 at · 1.49 at 25℃
CAS Datenbank: 78 · 78-27-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · Cyclohexanol, 1-ethynyl-(78-27-3)
EPA chemische Informationen: 1 · Cyclohexanol, 1-ethynyl- (78-27-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (99.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 268 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: Cyclohexanol, 1-ethynyl-

Cyclohexanol, 1-ethynyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanol, 1-ethynyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 07-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/10699

1-ethynylcyclohexanol: 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.

Hazards SummaryA mild skin irritant; Oral LD50 (rat) = 600 uL/kg; Dermal LD50 (rabbit) = 1 mL/kg; [RTECS] A strong eye irritant; Harmful by ingestion; Toxic by skin absorption; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (99.6%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
ridadr: UN 2811 6.1/PG 3
hs_code: 29061900
RTECS-Nr.: GV9100000
risk_code: 21/22-36-36/37/38-20/21/22-36/38
Toxizität: LD50 orally in Rabbit: 583 mg/kg LD50 dermal Rabbit 973 mg/kg
hazard_code: Xn,Xi
safety_code: 36/37-36/37/39-26-36-22
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
Selbstentzündungstemperatur: 365 °C

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as an industrial processing aid, intermediate, and laboratory reagent; [ExPub: ECHA REACH Registrations]

U.S. Production2023: <50,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2 Einträge

All Other Basic Organic Chemical Manufacturing

Cyclohexanol, 1-ethynyl-: ACTIVE

Anwendungen · 1 Eintrag

Verwenden1-Ethynyl-1-cyclohexanol (ECHO) can undergo acetylation in the presence of a catalytic amount of ruthenium chloride at room temperature. It can be used to synthesize novel organotellurium(IV) compounds with potent inhibitory activity towards Cathepsin B. The polymerization of ECHO by transition metal catalysts leads to the formation of poly(ECHO). It can also react with transition metal hydride complexes to form vinyl derivatives by inserting into the M-H bonds.