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Cyclohexanthiol

Cyclohexanethiol

HCID 15290
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Grundinformationen

CAS
1569-69-3
Standard-SMILES
SC1CCCCC1
InChIKey
CMKBCTPCXZNQKX-UHFFFAOYSA-N
Summenformel
C6H12S
Durchschnittliche Molmasse
116,23 g/mol
Monoisotopische Masse
116,06597138

Überblick

Cyclohexanethiol appears as a colorless liquid with a strong disagreeable odor. Insoluble in water and less dense than water. Vapors heavier than air. Flash point near 50 °F.

Namen und Bezeichner

Bevorzugter Name
Cyclohexanethiol
IUPAC
cyclohexanethiol
Lokaler Name
Cyclohexanthiol
Englischer Name
Cyclohexyl mercaptan
Summenformel
C6H12S
Molmasse
116.22

Namen und Synonyme

CYCLOHEXANETHIOLCyclohexyl mercaptanCyclohexyl thiolCyclohexylmercaptanCyclohexylthiolCyklohexylmerkaptanCyklohexanthiolMercaptocyclohexaneCyklohexanthiol [Czech]Cyklohexylmerkaptan [Czech]DTXSID2027416HSDB 5840
Weitere Namen anzeigen
Cyclohexanthiol2,3-DIFLUORO-5-NITROPHENOLTHIOCYCLOHEXANE1-CyclohexanethiolohexanethioL
EINECS 216-378-7UNII-N8HOD9900VNSC 59723UN3054BRN 1236342NSC-59723CYCLOHEXANETHIOL [HSDB]DTXCID207416

Datenbank-Bezeichner

CAS
1569-69-3
PubChem CID
15290
DTXSID
DTXSID2027416
ChEMBL
CHEMBL3187982
UNII
N8HOD9900V
EC Number
216-378-7
Nikkaji
J13.114H

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
2,7
Polarare Oberfläche (TPSA)
1 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
0
Schwere Atome
7
Formalladung
0
Komplexität
46,1

Experimentelle und physikochemische Eigenschaften

Chemical Classes · 2 Einträge

Other Classes -> Thiols

Flammable agents - 2nd degree

SpringerMaterials PropertiesBoiling point
OdorStrong offensive odor.
Density · 4 Einträge

0.98 (NIOSH, 2024) - Less dense than water; will float

0.9782 @ 20 °C/4 °C

Relative density (water = 1): 0.98

0.98

Color/Form · 2 Einträge

Liquid

Colorless liquid.

Solubility · 5 Einträge

Insoluble (NIOSH, 2024)

SOL IN ALCOHOL, ETHER, ACETONE, BENZENE, CHLOROFORM

Soluble in oxygenated and chlorinated solvents.

Solubility in water: none

Insoluble

Flash Point · 5 Einträge

110 °F (NIOSH, 2024)

43 °C

110 °F; 43 °C (CLOSED CUP)

43 °C c.c.

110 °F

Sicherheit und Regulatorisches

Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 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: Cyclohexanethiol

Status: Active Update: 17-04-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/11526

Cyclohexanethiol: Does not have an individual approval but may be used under an appropriate group standard

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid
Fire Hazards · 4 Einträge

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Flammable. Above 43 °C explosive vapour/air mixtures may be formed.

Health Hazards · 3 Einträge

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· May cause toxic effects if inhaled or absorbed through skin.

· May cause toxic effects if inhaled or absorbed through skin.

Chemie und Industrie

Verwendung und Herstellung

Methods of Manufacturingcyclohexene + hydrogen sulphide (thiolation)
General Manufacturing InformationCyclohexanethiol: ACTIVE

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

dilute sulphuric acidCyclohexanolThioharnstoff2,2-DimethoxybutaneToluol-4-sulfonsure

Nachgelagerte Produkte

4-(Cyclohexylthio)-3-nitrobenzaldehyde2-(Cyclohexylthio)-5-nitrobenzaldehydeIodcyclohexan3-IodobenzylalkoholN-(Cyclohexylthio)phthalimid[(2-bromoethyl)sulfanyl]cyclohexane(chloromethylsulfonyl)cyclohexane

Zugehörige Reaktionen

123
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 25766
HRID 25766als Eduktuspto-grants-2005_02
Reaktionsgleichung von HRID 62872
HRID 62872als Eduktuspto-grants-2016_09
Reaktionsgleichung von HRID 65264
HRID 65264als Eduktuspto-grants-1986_09
Reaktionsgleichung von HRID 73229
HRID 73229als Eduktuspto-grants-2014_09
Reaktionsgleichung von HRID 98110
HRID 98110als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 123151
HRID 123151als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 125032
HRID 125032als EduktTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaktionsgleichung von HRID 129371
HRID 129371als Eduktuspto-grants-1995_11
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Boiling Point · 4 Einträge

316 °F at 760 mmHg (NIOSH, 2024)

158.9 °C @ 760 MM HG

158 °C

316 °F

Melting Point · 3 Einträge

-181 °F (NIOSH, 2024)

-118 °C

-181 °F

Vapor Density · 2 Einträge

4.00 (AIR= 1)

Relative vapor density (air = 1): 4.0

Vapor Pressure · 4 Einträge

10 mmHg (NIOSH, 2024)

10.0 [mmHg]

Vapor pressure, kPa at 20 °C: 1.3

10 mmHg

Refractive IndexMAX ABSORPTION (CYCLOHEXANE): 230 NM (LOG E= 2.14); INDEX OF REFRACTION: 1.4921 AT 20 °C/D; SADTLER REFERENCE NUMBER: 19137 (IR, PRISM); 5009 (NMR)

Physikochemische Eigenschaften

Schmelzpunkt
-30 °C · -30 °C
Siedepunkt
158 · 158-160 °C (lit.)
Dichte
0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
Dampfdichte
4 · 4 (vs air)
Dampfdruck
10.3 mm · 10.3 mm Hg ( 37.7 °C)
Brechungsindex
20 · n20/D 1.493(lit.)
Flammpunkt
110 °F · 110 °F
storage temp.
Flammables area
Löslichkeit
insoluble
Aggregatzustand
liquid
pka
10.96 · 10.96±0.20(Predicted)
Farbe
Colorless to Almost colorless
Geruch (Odor)
sulfurous
Explosionsgrenze
1.1 % · 1.1%(V)
Wasserlöslichkeit
insoluble
Spezifische Wärmekapazität
1.66 J/ · Cp(liquid): 1.66 J/(g·K), at 25℃
BRN
1236342 · 1236342
InChI
1S/C6H12S/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
InChIKey
CMKBCTPCXZNQKX-UHFFFAOYSA-N
SMILES
SC1CCCCC1
LogP
3.05 · 3.05-3.7 at 35℃
CAS Datenbank
1569 · 1569-69-3(CAS DataBase Reference)
NIST chemische Informationen
Cyclohexanethiol(1569-69-3)
EPA chemische Informationen
Cyclohexanethiol (1569-69-3)
Hazards SummarySee THIOLS;
DOT ID and Guide · 3 Einträge

3054 129

3054 129

3054 129

Reactive GroupSulfides, Organic
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Reactivity AlertsHighly Flammable
Reactivity ProfileCYCLOHEXANETHIOL is incompatible with the following: Oxidizers, reducing agents, strong acids, alkali metals (NIOSH, 2024).
Chemical DangersDecomposes on burning. This produces toxic gases including sulfur dioxide (see ICSC 0074). Reacts with strong oxidants, reducing agents and metals.
Flammable LimitsClass II Combustible Liquid: Fl.P. at or above 100 °F and below 140 °F.

Sicherheit und Schutzausrüstung

Fire Fighting · 2 Einträge

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Use foam, carbon dioxide, powder. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 Einträge

Fresh air, rest. Refer for medical attention.

Remove contaminated clothes. Rinse skin with plenty of water or shower.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

Accidental Release Measures · 4 Einträge

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 4 Einträge

Excerpt from NIOSH Pocket Guide for Cyclohexanethiol:

General First Aid:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from reducing agents, metals and strong oxidants.
Exposure Control and Personal Protection · 2 Einträge

· Wear positive pressure self-contained breathing apparatus (SCBA).

· Wear positive pressure self-contained breathing apparatus (SCBA).

Nonfire Spill ResponseExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Disposal Methods · 1 Eintrag

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Spillage Disposal · 1 Eintrag

Personal protection: self-contained breathing apparatus. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Preventive Measures · 2 Einträge

The worker should immediately wash the skin when it becomes contaminated.

Work clothing that becomes wet or significantly contaminated should be removed and replaced.

Isolation and Evacuation · 3 Einträge

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

Immediate precautionary measure

Immediate precautionary measure

Eye PreventionWear safety goggles or eye protection in combination with breathing protection.

Toxikologische Informationen

Target OrgansEyes, skin, respiratory system, central nervous system
Adverse EffectsOther Poison - Chemical Asphyxiant
Exposure Routes · 2 Einträge

The substance can be absorbed into the body by inhalation and by ingestion.

inhalation, skin absorption, ingestion, skin and/or eye contact

Signs and Symptoms · 5 Einträge

Cough. Dizziness. Headache. Nausea. Drowsiness. Vomiting. Weakness. Unconsciousness.

Redness. Pain.

Redness. Pain.

See Inhalation.

irritation eyes, skin, respiratory system; headache, dizziness, lassitude (weakness, exhaustion), nausea, vomiting, convulsions; cough, wheezing, laryngitis, dyspnea (breathing difficulty)

Sicherheitsdaten

OEL
Ceiling: 0.5 ppm (2.4 mg/m3) [15-minute]
wgk
3
tsca
TSCA listed
ridadr
UN 3054
hs_code
29309070
RTECS-Nr.
GV7525000
risk_code
10-20/22-51/53-36/37/38
hazard_code
Xn,F,Xi,N
hazard_note
Irritant/Flammable/Stench/Air Sensitive
safety_code
36/37/39-57-37/39-26-16
hazard_class
3
packing_group
III
Speicherklasse
3 - Flammable liquids
Giftige Stoffe Daten
1569-69-3(Hazardous Substances Data)
Hazard Classifications
Acute Tox. 3 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 2Flam. Liq. 3Skin Irrit. 2Skin Sens. 1