기본 정보
- 표준 SMILES
CCCCCCCCSCCCCCCCC- InChIKey
LOXRGHGHQYWXJK-UHFFFAOYSA-N- 분자식
- C16H34S
- 평균 분자량
- 258.5 g/mol
- 단동위원소 질량
- 258.23812226
이름 및 식별자
- 우선 이름
- Dioctyl sulfide
- IUPAC
- 1-octylsulfanyloctane
- 영어명
- DI-N-OCTYL SULFIDE
- 분자식
- C16H34S
- 분자량
- 258.51
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
2690-08-6- PubChem CID
- 75901
- DTXSID
DTXSID1062594- ChEMBL
CHEMBL2398216- UNII
- KWB0X6Z9EG
- EC Number
- 220-259-5
- Nikkaji
- J97.166I
물성
구조 계산 물성
- XLogP
- 7.7
- 극성 표면적
- 25.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 17
- 형식 전하
- 0
- 복잡도
- 109
실험 및 물리화학적 성질
Kovats Retention Index
1885;1875;1892;1838;1866.9;1885
2048
물리화학적 성질
- 녹는점
- -1 °C · -1°C
- 끓는 점
- 180 °C10 · 180 °C10 mm Hg(lit.)
- 밀도
- 0.842 g/mL · 0.842 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.462(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C, stored under nitrogen
- 물리적 상태
- 투명한 액체
- 색상
- 무색~연황색
- Specific Gravity
- 0.85 · 0.85
- 수용성
- 0.004678 mg/L · 물에 대한 용해도, 0.004678 mg/L @ 25°C(est)
- BRN
- 1701624 · 1701624
- InChI
- 1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
- InChIKey
- LOXRGHGHQYWXJK-UHFFFAOYSA-N
- SMILES
- CCCCCCCCSCCCCCCCC
- LogP
- 8.11 · 8.110 (est)
- EPA
- 1 · Octane, 1,1'-thiobis- (2690-08-6)
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.
Danger
H318 (72.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (24.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H412 (14.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264+P265, P273, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 54 reports by companies.;There are 4 notifications provided by 52 of 54 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
Hazards Summary
May cause irritation or injury to skin (pain, swelling, and blistering) and eyes (impaired vision), depending on severity of exposure and speed of treatment; Harmful by ingestion (may cause lung damage by aspiration); [Chevron Phillips MSDS] See Diethyl sulfide.
독성 정보
규제 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 2930.90.9250
- risk_code
- 41
- hazard_code
- Xi
- safety_code
- 26-39
- F 고인화성물질
- 13
- Hazard Classifications
- Eye Dam. 1
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
Uses
Used as a mineral collector; [Chevron Phillips MSDS]
Mining [Category: Industry]
응용 분야
용도It is employed as a pharmaceutical intermediate.
상·하류 제품 정보
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