기본 정보
- 표준 SMILES
CCCCCCc1cccs1- InChIKey
QZVHYFUVMQIGGM-UHFFFAOYSA-N- 분자식
- C10H16S
- 평균 분자량
- 168.3 g/mol
- 단동위원소 질량
- 168.09727151
개요
2-Hexylthiophene is a heteroarene.
이름 및 식별자
- 우선 이름
- 2-Hexylthiophene
- IUPAC
- 2-hexylthiophene
- 영어명
- 2-Hexylthiophene
- 분자식
- C10H16S
- 분자량
- 168.3
이름 및 동의어
2-Hexylthiophene18794-77-9Thiophene, 2-hexyl-2-n-Hexylthiophene2-hexyl-thiopheneEINECS 242-579-4UNII-82479467Q1DTXSID5017212082479467Q12-HEXYLTHIOPHENE [FHFI]FEMA NO. 4137RefChem:87318
이름 더 보기
EA1232-n-HexyLFEMA 4137-Hexylthiophene2-hexyl-thiophentrans-2-Butene-12-Hexylthiophene>
DTXCID4094611242-579-4QZVHYFUVMQIGGM-UHFFFAOYSA-NThiophene, hexyl-HexylthiopheneMFCD00022535SCHEMBL28940CHEBI:168978
데이터베이스 식별자
- CAS
18794-77-9- PubChem CID
- 87793
- DTXSID
DTXSID50172120- ChEBI
CHEBI:168978- UNII
- 82479467Q1
- EC Number
- 242-579-4
- Nikkaji
- J47.701J
물성
구조 계산 물성
- XLogP
- 4.4
- 극성 표면적
- 28.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 90.9
실험 및 물리화학적 성질
SpringerMaterials PropertiesSurface tension
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.930-0.938 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in most organic solvents; Insoluble in water
Soluble (in ethanol)
Boiling Point
229.00 to 230.00 °C. @ 760.00 mm Hg
229-230 °C
Melting Point41.00 °C. @ 760.00 mm Hg
Refractive Index1.492-1.498
Physical DescriptionColourless to pale yellow liquid; Meat-like aroma
물리화학적 성질
- 녹는점
- -39.15 °C · -39.15°C (estimate)
- 끓는 점
- 228 · 228-230°C
- 밀도
- 0.932 g/mL · 0.932 g/mL at 25 °C
- 굴절률
- 1.496 · 1.4960
- FEMA
- 4137 · 4137 | 2-HEXYLTHIOPHENE
- 인화점
- 107 °C · 107°C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 물리적 상태
- Liquid
- 색상
- Colorless to light yellow
- 냄새
- 0.1 % · 디프로필렌 글리콜 중 0.10%. 꽃향기 과일향 가스가 많은 녹색 고기향
- 냄새 유형
- 유황의
- 수용성
- 대부분의 유기 용매와 에탄올에 용해됩니다. 물에 불용성.
- JECFA Number
- 1764 · 1764
- BRN
- 110220 · 110220
- InChI
- 1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3
- InChIKey
- QZVHYFUVMQIGGM-UHFFFAOYSA-N
- SMILES
- CCCCCCc1cccs1
- LogP
- 5.01 · 5.01
화학적 성질
Light yellow liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (93.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 1416 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Thiophene, 2-hexyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Other Safety InformationIMAP assessments - Thiophene, 2-hexyl-: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (93.7%)
안전 데이터
- wgk
- 3
- ridadr
- NA 1993 / PGIII
- HS 번호
- 38220090
- risk_code
- 22-36
- hazard_code
- Xn
- safety_code
- 26-37/39
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
출처Reported found in beef, cranberry, mushroom and turkey.
용도2-n-Hexylthiophene is used as a important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals.
상·하류 제품 정보
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