1,3-프로판디티올

1,3-Propanedithiol

HCID 8013CAS 109-80-8

기본 정보

표준 SMILES
SCCCS
InChIKey
ZJLMKPKYJBQJNH-UHFFFAOYSA-N
분자식
C3H8S2
평균 분자량
108.23 g/mol
단동위원소 질량
108.0067426

이름 및 식별자

우선 이름
1,3-Propanedithiol
IUPAC
propane-1,3-dithiol
현지명
1,3-프로판디티올
영어명
1,3-Dimercaptopropane
분자식
C3H8S2
분자량
108.23

이름 및 동의어

1,3-PropanedithiolPropane-1,3-dithiol109-80-81,3-DIMERCAPTOPROPANETrimethylene dimercaptanDithiotrimethyleneglycolTrimethylenedithiolTrimethylenedithioglycol1,3-Propanedimercaptan1,3-propane dithiolFEMA No. 3588R4LUJ82U52
이름 더 보기
1,3-프로판디티올1,3-프로페인다이티올PDTFEMA 35881,3-dimercaptopropan1,3-diethyl thiol1,3-DITHIOPROPANE1,3-propyldithiol
1,3-TRIMETHYLENEDITHIOLDTXSID0059376CHEBI:44864RefChem:72944DTXCID5033129203-706-9MFCD00004904NDR-132

데이터베이스 식별자

CAS
109-80-8
PubChem CID
8013
DTXSID
DTXSID0059376
ChEBI
CHEBI:44864
UNII
R4LUJ82U52
EC Number
203-706-9
Nikkaji
J4.503I

물성

구조 계산 물성

XLogP
1.2
극성 표면적
2 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
2
무거운 원자 수
5

실험 및 물리화학적 성질

Density · 2건

1.0722 at 68 °F (NTP, 1992) - Denser than water; will sink

1.077-1.078 (d20/4)

Solubility · 3건

less than 1 mg/mL at 70 °F (NTP, 1992)

insoluble in water; miscible in fat

(in ethanol)

Flash Point138 °F (NTP, 1992)
Boiling Point · 3건

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 · 2건

-110 °F (NTP, 1992)

-79 °C

Vapor Pressure · 2건

16.3 mmHg at 28 °F ; 22.8 mmHg at 77 °F; 34.6 mmHg at 108 °F (NTP, 1992)

22.8 [mmHg]

물리화학적 성질

녹는점
-79 °C · -79 °C (lit.)
끓는 점
169 °C · 169 °C (lit.)
밀도
1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
증기 밀도
1 · >1 (vs air)
증기압
5 mm · 5 mm Hg ( 37.7 °C)
굴절률
20 · n20/D 1.539(lit.)

화학적 성질

colourless to slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

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.

유해성 정보

Regulatory Information · 3건

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

DOT LabelFlammable Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health Hazards · 1건

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)

Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin, eye, mucous membrane, and upper respiratory tract irritant; [NTP] May cause irritation and CNS effects; [Acros Organics MSDS] See Thiols.
Reactive GroupSulfides, Organic

안전 및 보호

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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 · 1건

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 · 1건

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) · 1건

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)

독성 정보

Adverse EffectsOther Poison - Chemical Asphyxiant

규제 정보

Regulatory Information · 3건

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

안전 데이터

wgk
3
tsca
TSCA listed
rtecs
TZ2585500
ridadr
3336
독성
LD50 orally in Rabbit: > 50 - 300 mg/kg
HS 번호
29309070

화학 및 산업

약리 정보

Cellular LocationsCytoplasm;Extracellular

용도 및 제조

UsesUsed as a reagent in the manufacture of thioketals and thioacetals; [NTP] Used as a flavoring agent; [FDA]
Use Classification · 4건

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

General Manufacturing Information1,3-Propanedithiol: ACTIVE
응용 분야 · 3건

출처Reported found in cooked or boiled beef.

용도1,3-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.

일반 설명Clear orange oil with a disagreeable odor.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海美尔克化工科技有限公司15527425680 17514026729
INTATRADE GmbH+49 3493/605464 · [email protected]

추가 설명

정의ChEBI: A dithiol that is propane substituted by thiol groups at positions 1 ans 3.

관련 반응

269건

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