기본 정보
- CAS
4861-58-9- 표준 SMILES
CCCCCc1cccs1- InChIKey
NOYVOSGVFSEKPR-UHFFFAOYSA-N- 분자식
- C9H14S
- 평균 분자량
- 154.27 g/mol
- 단동위원소 질량
- 154.08162162
이름 및 식별자
- 우선 이름
- 2-Pentylthiophene
- IUPAC
- 2-pentylthiophene
- 현지명
- 2-N-펜틸티오펜
- 영어명
- 2-n-Pentylthiophene
- 분자식
- C9H14S
- 분자량
- 154.27
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
4861-58-9- PubChem CID
- 20995
- DTXSID
DTXSID8063628- ChEBI
CHEBI:89509- UNII
- L79LOS1ZKM
- EC Number
- 225-465-9
- Nikkaji
- J45.629B
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 28.2 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 80
실험 및 물리화학적 성질
Solubility
Practically insoluble to insoluble in water; Soluble in hexane and pentane
Soluble (in ethanol)
Boiling Point
96.00 °C. @ 30.00 mm Hg
202-205 °C
Kovats Retention Index
1143;1153;1151;1141;1142;1141;1142
1164;1164;1176;1170;1165;1165;1170;1169;1170;1164
1438;1438;1452;1437;1440;1462;1460;1456;1443.4;1455.9
물리화학적 성질
- 녹는점
- -49.15 °C · -49.15°C (estimate)
- 끓는 점
- 95 · 95-97°C 30mm
- 밀도
- 0 · 0,944 g/cm3
- 굴절률
- 1.4995 · 1.4995
- FEMA
- 4387 · 4387 | 2-PENTYLTHIOPHENE
- 인화점
- 75 °C · 75°C
- 저장 조건
- Keep in dark place,Inert atmosphere,Room temperature
- 물리적 상태
- 투명한 액체
- 색상
- 무색~갈색
- 냄새
- 1 % · 프로필렌 글리콜 중 1.00%. 지방이 많은 치킨 쿠데타 크랜베리 구운 헤이즐넛 옥수수 구운 보리 발효된 고기 피 묻은
- 냄새 유형
- 지방이 많은
- 생물학적 소스
- synthetic
- 수용성
- 물에 약간 용해됩니다.
- JECFA Number
- 2106 · 2106
- BRN
- 107941 · 107941
- 주요 응용
- 향료 및 향
- InChI
- 1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
- InChIKey
- NOYVOSGVFSEKPR-UHFFFAOYSA-N
- SMILES
- [s]1c(ccc1)CCCCC
- LogP
- 4.48 · 4.48
- EPA
- 2 · Thiophene, 2-pentyl- (4861-58-9)
화학적 성질
Clear, colorless liquid; blood, fried aroma.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 5.3% (77 of 1442) of reports.
Warning
H302 (92.1%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (89.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H332 (89.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1442 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 77 of 1442 reports by companies.;There are 6 notifications provided by 1365 of 1442 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
Chemical: Thiophene, 2-pentyl-
Regulation (EC) No 1831/2003 (amended)
Thiophene, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
규제 정보
Regulatory Information
Chemical: Thiophene, 2-pentyl-
Regulation (EC) No 1831/2003 (amended)
Thiophene, 2-pentyl-: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- 1993
- HS 번호
- 38220090
- risk_code
- 10-20/21/22-36/37/38-22
- hazard_code
- Xi,Xn
- safety_code
- 16-23-26-36-35-3/9/49-43
- 포장분류
- III
- 위험 참고 사항
- Harmful/Irritant
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
응용 분야
용도It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff. Also used as flavoring agent for food.
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