基本情報
- CAS
1569-69-3- 標準SMILES
SC1CCCCC1- InChIKey
CMKBCTPCXZNQKX-UHFFFAOYSA-N- 分子式
- C6H12S
- 平均分子量
- 116.23 g/mol
- 単同位体質量
- 116.06597138
概要
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.
名称と識別子
- 優先名称
- Cyclohexanethiol
- IUPAC
- cyclohexanethiol
- 現地名
- シクロヘキサンチオール
- 英語名
- Cyclohexyl mercaptan
- 分子式
- C6H12S
- 分子量
- 116.22
名称と別名
名称をさらに表示
データベース識別子
- CAS
1569-69-3- PubChem CID
- 15290
- DTXSID
DTXSID2027416- ChEMBL
CHEMBL3187982- UNII
- N8HOD9900V
- EC Number
- 216-378-7
- Nikkaji
- J13.114H
物性
構造計算による物性
- XLogP
- 2.7
- 極性表面積
- 1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 0
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 46.1
実験および物理化学的性質
Chemical Classes
Other Classes -> Thiols
Flammable agents - 2nd degree
Density
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
Liquid
Colorless liquid.
Solubility
Insoluble (NIOSH, 2024)
SOL IN ALCOHOL, ETHER, ACETONE, BENZENE, CHLOROFORM
Soluble in oxygenated and chlorinated solvents.
Solubility in water: none
Insoluble
Flash Point
110 °F (NIOSH, 2024)
43 °C
110 °F; 43 °C (CLOSED CUP)
43 °C c.c.
110 °F
Boiling Point
316 °F at 760 mmHg (NIOSH, 2024)
158.9 °C @ 760 MM HG
158 °C
316 °F
Melting Point
-181 °F (NIOSH, 2024)
-118 °C
-181 °F
Vapor Density
4.00 (AIR= 1)
Relative vapor density (air = 1): 4.0
Vapor Pressure
10 mmHg (NIOSH, 2024)
10.0 [mmHg]
Vapor pressure, kPa at 20 °C: 1.3
10 mmHg
物理化学的性質
- 融点
- -30 °C · -30 °C
- 沸点
- 158 · 158-160 °C (lit.)
- 比重(密度)
- 0.95 g/mL · 0.95 g/mL at 25 °C (lit.)
- 蒸気密度
- 4 · 4 (vs air)
- 蒸気圧
- 10.3 mm · 10.3 mm Hg ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.493(lit.)
- 闪点
- 110 °F · 110 °F
- 貯蔵温度
- Flammables area
- 溶解性
- 不溶性
- 外見
- 液体
- 酸解離定数(Pka)
- 10.96 · 10.96±0.20(Predicted)
- 色
- Colorless to Almost colorless
- 臭い (Odor)
- 硫黄の
- 爆発限界(explosive limit)
- 1.1 % · 1.1%(V)
- 水溶解度
- 不溶性
- 比熱容量
- 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 データベース
- 1569 · 1569-69-3(CAS DataBase Reference)
- NISTの化学物質情報
- Cyclohexanethiol(1569-69-3)
- EPAの化学物質情報
- Cyclohexanethiol (1569-69-3)
化学的性質
化学的特性CLEAR LIQUID
安全と法規制
GHS分類
GHS Classification
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.
危険有害性情報
Regulatory Information
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.)
Fire Hazards
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
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.
DOT ID and Guide
3054 129
3054 129
3054 129
安全と保護具
Fire Fighting
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
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
· 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
Excerpt from NIOSH Pocket Guide for Cyclohexanethiol:
General First Aid:
General First Aid:
(General first aid procedures)
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
· Wear positive pressure self-contained breathing apparatus (SCBA).
Disposal Methods
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
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
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
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Immediate precautionary measure
Immediate precautionary measure
毒性情報
Exposure Routes
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
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)
安全データ
- OEL
- Ceiling: 0.5 ppm (2.4 mg/m3) [15-minute]
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GV7525000
- ridadr
- UN 3054
- hs_code
- 29309070
- risk_code
- 10-20/22-51/53-36/37/38
- 化審法
- (3)-2303
- 消防法
- 危-4-2-III
- 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
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 2Flam. Liq. 3Skin Irrit. 2Skin Sens. 1
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
- 1569-69-3(Hazardous Substances Data)
化学と産業
用途と製造
応用分野
一般的な説明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.
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