기본 정보
- 표준 SMILES
CCCCCCCS- InChIKey
VPIAKHNXCOTPAY-UHFFFAOYSA-N- 분자식
- C7H16S
- 평균 분자량
- 132.27 g/mol
- 단동위원소 질량
- 132.09727168
이름 및 식별자
- 우선 이름
- 1-Heptanethiol
- IUPAC
- heptane-1-thiol
- 영어명
- 1-Heptanethiol
- 분자식
- C7H16S
- 분자량
- 132.27
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
1639-09-4- PubChem CID
- 15422
- DTXSID
DTXSID3061841- ChEBI
CHEBI:169461- UNII
- 380ZE61GR2
- EC Number
- 216-678-8
- Nikkaji
- J21.665H
물성
구조 계산 물성
- XLogP
- 3.9
- 극성 표면적
- 1 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 35
실험 및 물리화학적 성질
Density
0.84 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.84
0.840-0.846
0.84
Solubility
Insoluble (NIOSH, 2024)
0.00926 mg/mL at 20 °C
Solubility in water: very poor
Practically insoluble or insoluble in water
Soluble (in ethanol)
Insoluble
Flash Point
115 °F (NIOSH, 2024)
46 °C
46 °C c.c.
115 °F
Boiling Point
351 °F at 760 mmHg (NIOSH, 2024)
175.00 °C. @ 765.00 mm Hg
176 °C
175-176 °C
351 °F
Melting Point
-46 °F (NIOSH, 2024)
-43 °C
-43 °C
-46 °F
Vapor Pressure
1.31 [mmHg]
Vapor pressure, kPa at 25 °C: 0.17
Physical Description
1-heptanethiol is a colorless liquid with a strong unpleasant odor. Mp: -41.3 °C; bp: 177 °C. Density: 0.84 g cm-3. Insoluble in water.
Colorless liquid with a strong odor; [NIOSH]
Liquid
COLOURLESS LIQUID WITH CHARACTERISTIC ODOUR.
Colourless liquid; Onion aroma
Colorless liquid with a strong odor.
Kovats Retention Index
1018;1020;1011;1020;1013;1055;1018.4
1031;1024;1031;1031
1267;1253.8;1248.7;1256
물리화학적 성질
- 녹는점
- -43 °C · -43°C
- 끓는 점
- 173 · 173-176 °C/765 mmHg (lit.)
- 밀도
- 0.844 g/mL · 0.844 g/mL at 25 °C (lit.)
- 증기압
- 1.5 hPa · 1.5 hPa ( 25 °C)
- 굴절률
- 20 · n20/D 1.4505(lit.)
- FEMA
- 4259 · 4259 | HEPTANE-1-THIOL
- 인화점
- 115 °F · 115 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 0.009 g/L · 0.009g/L
- 산도 계수 (pKa)
- 10.76 · 10.76±0.25(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 0.1 % · 프로필렌 글리콜 중 0.10%. 유황 양파
- 냄새 유형
- 유황의
- 폭발한계
- 0.9 % · 0.9%(V)
- 생물학적 소스
- synthetic
- 수용성
- 0.009 g/L · 0.009g/L
- JECFA Number
- 1663 · 1663
- BRN
- 1731687 · 1731687
- Henry's Law Constant
- 4.2 · 4.2×10-4 mol/(m3Pa) at 25℃, Plyasunova et al. (2004)
- 주요 응용
- 향료 및 향
- InChI
- 1S/C7H16S/c1-2-3-4-5-6-7-8/h8H,2-7H2,1H3
- InChIKey
- VPIAKHNXCOTPAY-UHFFFAOYSA-N
- SMILES
- CCCCCCCS
- LogP
- 3.91 · 3.91
- NIST
- 1 · 1-Heptanethiol(1639-09-4)
- EPA
- 1 · 1-Heptanethiol (1639-09-4)
화학적 성질
1-Heptanethiol is a flammable, colorless liquid with a strong odor.
안전 및 규제
GHS 분류
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids];H315 (14.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P210, P233, P240, P241, P242, P243, P264, P280, P302+P352, P303+P361+P353, P321, P332+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 156 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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
Chemical: 1-Heptanethiol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
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 131 [Flammable Liquids - Toxic]:;HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.) Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along the ground and collect in low or confined areas (sewers, basements, tanks, etc.). Vapor explosion and poison hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids will float on water. (ERG, 2024)
Flammable. Gives off irritating or toxic fumes (or gases) in a fire. Above 46 °C explosive vapour/air mixtures may be formed.
Health Hazards
Excerpt from NIOSH Pocket Guide for 1-Heptanethiol:;Exposure Routes: Inhalation, ingestion, skin and/or eye contact;Symptoms: Irritation eyes, skin, nose, throat; lassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting;Target Organs: Eyes, skin, respiratory system, central nervous system, blood (NIOSH, 2024)
Reactivity Profile
1-HEPTANETHIOL is combustible (flash point at or above 100 °F and below 140 °F). Incompatible with oxidizing agents, strong acids and strong bases, alkali metals, and nitric acid. Can react with water, steam or acids to produce toxic and flammable vapors. Reacts violently with powerful oxidizing agents such as calcium hypochlorite (Ca(OCl)2) to generate SOx. Reacts with hydrides to form flammable H2 gas; reacts with halogenated hydrocarbons to yield HX. Reacts exothermically with aldehydes. Emits toxic compounds of sulfur when when heated to decomposition.
안전 및 보호
Fire Fighting
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:;CAUTION: The majority of these products have a very low flash point. Use of water spray when fighting fire may be inefficient. CAUTION: Methanol (UN1230) will burn with an invisible flame. Use an alternate method of detection (thermal camera, broom handle, etc.).;SMALL FIRE: Dry chemical, CO2, water spray or alcohol-resistant foam.;LARGE FIRE: Water spray, fog or alcohol-resistant foam. If it can be done safely, move undamaged containers away from the area around the fire. Dike runoff from fire control for later disposal. Avoid aiming straight or solid streams directly onto the product.;FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)
Use water spray, powder, alcohol-resistant foam, carbon dioxide.
First Aid Measures
Fresh air, rest.
Remove contaminated clothes. Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Do NOT induce vomiting. Give one or two glasses of water to drink. Refer for medical attention .
First Aid
Excerpt from NIOSH Pocket Guide for 1-Heptanethiol:;Eye: IRRIGATE IMMEDIATELY - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately.;Skin: SOAP WASH - If this chemical contacts the skin, wash the contaminated skin with soap and water.;Breathing: RESPIRATORY SUPPORT - If a person breathes large amounts of this chemical, move the exposed person to fresh air at once. If breathing has stopped, perform artificial respiration. Keep the affected person warm and at rest. Get medical attention as soon as possible.;Swallow: MEDICAL ATTENTION IMMEDIATELY - If this chemical has been swallowed, get medical attention immediately. (NIOSH, 2024)
(General first aid procedures);Eye: Irrigate immediately - If this chemical contacts the eyes, immediately wash (irrigate) the eyes with large amounts of water, occasionally lifting the lower and upper lids. Get medical attention immediately.;Skin: Soap wash - If this chemical contacts the skin, wash the contaminated skin with soap and water.;Breathing: Respiratory support;Swallow: Medical attention immediately - If this chemical has been swallowed, get medical attention immediately.
Nonfire Spill Response
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:;ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area. All equipment used when handling the product must be grounded. Do not touch or walk through spilled material. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. A vapor-suppressing foam may be used to reduce vapors.;SMALL SPILL: Absorb with earth, sand or other non-combustible material and transfer to containers for later disposal. Use clean, non-sparking tools to collect absorbed material.;LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)
Spillage Disposal
Remove all ignition sources. Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. 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. Do NOT wash away into sewer.
Isolation and Evacuation
Excerpt from ERG Guide 131 [Flammable Liquids - Toxic]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area for at least 50 meters (150 feet) in all directions.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;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)
독성 정보
Exposure Routes
The substance can be absorbed into the body by inhalation and by ingestion.
inhalation, ingestion, skin and/or eye contact
Signs and Symptoms
Dizziness. Drowsiness. Headache. Nausea.
Redness. Pain.
Redness. Pain.
See Inhalation.
irritation eyes, skin, nose, throat; lassitude (weakness, exhaustion), cyanosis, increased respiration, nausea, drowsiness, headache, vomiting
규제 정보
Regulatory Information
Chemical: 1-Heptanethiol
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
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.)
안전 데이터
- OEL
- Ceiling: 0.5 ppm (2.7 mg/m3) [15-minute]
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MJ1400000
- ridadr
- UN 3336 3/PG 3
- HS 번호
- 29309070
- risk_code
- 10
- safety_code
- 23-16
- 포장분류
- II
- 위험 등급
- 6.1
- 기존화학 물질
- KE-18365
- F 고인화성물질
- 9-13-23
- Hazard Classifications
- Flam. Liq. 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
일반 설명Colorless liquid with a strong unpleasant odor. Mp: -41.3°C; bp: 177°C. Density: 0.84 g cm-3. Insoluble in water.
상·하류 제품 정보
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공급사50 곳
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