基本情報
- 標準SMILES
SCCCS- InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N- 分子式
- C3H8S2
- 平均分子量
- 108.23 g/mol
- 単同位体質量
- 108.0067426
名称と識別子
- 優先名称
- 1,3-Propanedithiol
- IUPAC
- propane-1,3-dithiol
- 現地名
- 1,3-プロパンジチオール
- 英語名
- 1,3-Dimercaptopropane
- 分子式
- C3H8S2
- 分子量
- 108.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
109-80-8- PubChem CID
- 8013
- DTXSID
DTXSID0059376- ChEBI
CHEBI:44864- UNII
- R4LUJ82U52
- EC Number
- 203-706-9
- Nikkaji
- J4.503I
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 2
- 重原子数
- 5
- 形式電荷
- 0
- 複雑度
- 12
実験および物理化学的性質
Density
1.0722 at 68 °F (NTP, 1992) - Denser than water; will sink
1.077-1.078 (d20/4)
Solubility
less than 1 mg/mL at 70 °F (NTP, 1992)
insoluble in water; miscible in fat
(in ethanol)
Boiling Point
336 °F at 760 mmHg (NTP, 1992)
169.00 to 173.00 °C. @ 760.00 mm Hg
169-173 °C; 105 °C (100 mm Hg); 63 °C (15 mm Hg)
Melting Point
-110 °F (NTP, 1992)
-79 °C
Vapor Pressure
16.3 mmHg at 28 °F ; 22.8 mmHg at 77 °F; 34.6 mmHg at 108 °F (NTP, 1992)
22.8 [mmHg]
Physical Description
1,3-dimercaptopropane is a clear orange oil with a disagreeable odor. (NTP, 1992)
Liquid with a disagreeable odor; [Merck Index] Clear orange liquid; [NTP] Clear colorless to pale yellow liquid; [Acros Organics MSDS]
Liquid
liquid with odour of sulfur or meat
Kovats Retention Index
921;898
951;951;861
1457;1448
物理化学的性質
- 融点
- -79 °C · -79 °C (lit.)
- 沸点
- 169 °C · 169 °C (lit.)
- 比重(密度)
- 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
- 蒸気密度
- 1 · >1 (vs air)
- 蒸気圧
- 5 mm · 5 mm Hg ( 37.7 °C)
- 屈折率
- 20 · n20/D 1.539(lit.)
- FEMA
- 3588 · 3588 | 1,3-PROPANEDITHIOL
- 闪点
- 138 °F · 138 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 酸解離定数(Pka)
- 9.86 · 9.86±0.10(Predicted)
- 外見
- 液体
- 色
- クリアライトイエロー
- 比重
- 1.078 · 1.078
- 臭い (Odor)
- 0.1 %。肉っぽい硫黄 · プロピレングリコール中0.10%。肉っぽい硫黄
- においのタイプ
- 肉の風味
- 由来生物
- synthetic
- 水溶解度
- 0.1 g/100 · <0.1 g/100 mL で 21 ºC
- Merck
- 14 · 14,7801
- JECFA Number
- 535 · 535
- BRN
- 1071197 · 1071197
- 安定性
- 安定。酸化剤、塩基、還元剤、アルカリ金属と相容れない。涼しく保管してください。
- 主な用途
- フレーバーそして香料
- InChI
- 1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
- InChIKey
- ZJLMKPKYJBQJNH-UHFFFAOYSA-N
- SMILES
- SCCCS
- LogP
- 1.7 · 1.70
- CAS データベース
- 109 · 109-80-8(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · 1,3-Propanedithiol(109-80-8)
- EPAの化学物質情報
- 1 · 1,3-Propanedithiol (109-80-8)
化学的性質
化学的特性colourless to slightly yellow liquid
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (11 of 154) of reports.
Warning
H302 (16.9%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (83.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (83.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 11 of 154 reports by companies.;There are 15 notifications provided by 143 of 154 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: 1,3-Propanedithiol
Status: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19802
1,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards
SYMPTOMS: Symptoms of exposure to this compound include skin, eye, mucous membrane and upper respiratory tract irritation.;ACUTE/CHRONIC HAZARDS: This compound emits highly toxic fumes when heated to decomposition. It may cause skin, eye, mucous membrane and upper respiratory tract irritation. (NTP, 1992)
Reactivity Profile
Organosulfides, such as 1,3-DIMERCAPTOPROPANE, are incompatible with acids, diazo and azo compounds, halocarbons, isocyanates, aldehydes, alkali metals, nitrides, hydrides, and other strong reducing agents. Reactions with these materials generate heat and in many cases hydrogen gas. Many of these compounds may liberate hydrogen sulfide upon decomposition or reaction with an acid. This compound may react with oxidizers, bases, reducing agents and alkali metals. (NTP, 1992)
安全と保護具
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this chemical under freezer conditions, and keep it away from all oxidizing materials. STORE AWAY FROM SOURCES OF IGNITION. (NTP, 1992)
Isolation and Evacuation
Excerpt from ERG Guide 130 [Flammable Liquids (Water-Immiscible / Noxious)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;LARGE SPILL: Consider initial downwind evacuation for at least 300 meters (1000 feet).;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
毒性情報
法規制情報
Regulatory Information
Chemical: 1,3-Propanedithiol
Status: Active Update: 06-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19802
1,3-Propanedithiol: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 13
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- TZ2585500
- ridadr
- 3336
- 毒性
- LD50 orally in Rabbit: > 50 - 300 mg/kg
- hs_code
- 29309070
- risk_code
- 36/37/38
- 消防法
- 危-4-2-III
- hazard_code
- Xi
- safety_code
- 26-24/25
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 3 OralFlam. Liq. 3Skin Irrit. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
応用分野
用途有機合成用試薬。
天然物の起源Reported found in cooked or boiled beef.
使用1,3-Propanedithiol is used as a reagent in the preparation of thioketals and thioacetals. It acts as a flavoring agent. It is used as a precursor in the synthesis of cyclic dithioacetal (1,3-dithiane) derivatives of carbonyl compounds. It is involved in the preparation of diiron propanedithiolate hexacarbonyl by reacting reaction with triiron dodecacarbonyl. Further, it is used for the protection of aldehydes and ketones through their reversible formation of dithianes. In addition to this, it reacts with metal ions to form chelate rings.
一般的な説明Clear orange oil with a disagreeable odor.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A dithiol that is propane substituted by thiol groups at positions 1 ans 3.
関連反応
関連ノート
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