기본 정보
- 표준 SMILES
O=C(O)CCCCCc1ccccc1- InChIKey
JTXZPQIXIXYMDY-UHFFFAOYSA-N- 분자식
- C12H16O2
- 평균 분자량
- 192.25 g/mol
- 단동위원소 질량
- 192.11502975
이름 및 식별자
- 우선 이름
- 6-Phenylhexanoic Acid
- IUPAC
- 6-phenylhexanoic acid
- 영어명
- 6-Phenylhexanoic acid
- 분자식
- C12H16O2
- 분자량
- 192.25
이름 및 동의어
6-Phenylhexanoic acid5581-75-9Benzenehexanoic acid6-Phenylcaproic acidUNII-43U2R7T4EC43U2R7T4ECNSC 66179NSC-66179DTXSID90204398HEXANOIC ACID, 6-PHENYL-RefChem:105234DTXCID90126889
이름 더 보기
Phenylhexanoic acidRARECHEM AH CK 01566-PhenylhexanoicAcid>6-Phenylhexanoic acid,99%6-Phenylhexanoic acid 98%6-Phenylhexanoic acid, 98+%
622-564-2JTXZPQIXIXYMDY-UHFFFAOYSA-NMFCD00014381phenyl hexanoic acid6-phenyl-hexanoic acid6-Phenylhexanoic acid, 98%SCHEMBL297997SCHEMBL503837
데이터베이스 식별자
- CAS
5581-75-9- PubChem CID
- 79695
- DTXSID
DTXSID90204398- UNII
- 43U2R7T4EC
- EC Number
- 622-564-2
- Nikkaji
- J261.082E
물성
구조 계산 물성
- XLogP
- 3.3
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 160
물리화학적 성질
- 녹는점
- 17 · 17-19°C
- 끓는 점
- 201 · 201-202 °C24 mm Hg(lit.)
- 밀도
- 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.51(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- Store at room temperature
- 용해도
- 혼합하기가 어렵습니다.
- 산도 계수 (pKa)
- 4.78 · 4.78±0.10(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- 수용성
- 479.8 mg/L · 479.8mg/L(30℃)
- BRN
- 1950106 · 1950106
- InChI
- InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
- InChIKey
- JTXZPQIXIXYMDY-UHFFFAOYSA-N
- SMILES
- C1(CCCCCC(O)=O)=CC=CC=C1
화학적 성질
White Solid
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (88.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 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
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (88.9%)
안전 데이터
- wgk
- 3
- HS 번호
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-37/39
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
응용 분야
용도6-Phenylhexanoic Acid (cas# 5581-75-9) is a compound useful in organic synthesis.
일반 설명6-Phenylhexanoic acid is an arylalkanoic acid.
상·하류 제품 정보
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