4-(Hexyloxy)benzoic acid

HCID 70834CAS 1142-39-8

기본 정보

표준 SMILES: CCCCCCOc1ccc(C(=O)O)cc1
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
분자식: C13H18O3
평균 분자량: 222.28 g/mol
단동위원소 질량: 222.12559443

이름 및 식별자

우선 이름: 4-(Hexyloxy)benzoic acid
IUPAC: 4-hexoxybenzoic acid
영어명: 4-Hexyloxybenzoic acid
분자식: C13H18O3
분자량: 222.28

이름 및 동의어

4-(Hexyloxy)benzoic acid1142-39-84-Hexyloxybenzoic acidBenzoic acid, 4-(hexyloxy)-Benzoic acid, p-(hexyloxy)-p-(Hexyloxy)benzoic acidP8J3U7WL78NSC-28663DTXSID2061563RefChem:857949DTXCID9033345214-534-9

이름 더 보기

AKOS BBB/256RARECHEM AL BE 0256TIMTEC-BB SBB0081594-Hexyloxybenzoic acOTAVA-BB BB71195725004-(hexyloxy)-benzoicacip-(n-Hexoxy)benzoicacid

4-n-Hexyloxybenzoic acid4-hexoxybenzoic acidp-Hexoylbenzoic acidp-n-Hexyloxybenzoic acidMFCD00013991p-Hexyloxybenzoic acid4-(Hexyloxy)benzoicacidEINECS 214-534-9

데이터베이스 식별자

CAS: 1142-39-8
PubChem CID: 70834
DTXSID: DTXSID2061563
ChEMBL: CHEMBL1555953
UNII: P8J3U7WL78
EC Number: 214-534-9
Nikkaji: J26.908E

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 16
형식 전하: 0
복잡도: 195

물리화학적 성질

녹는점: 105 · 105-153 °C(lit.)
끓는 점: 323.46 °C · 323.46°C (rough estimate)
밀도: 1.085 · 1.0850 (rough estimate)
굴절률: 1.494 · 1.4940 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 4.49 · 4.49±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2210618 · 2210618
InChI: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCCCCCC)C=C1
NIST: 4 · 4-(Hexyloxy)benzoic acid(1142-39-8)
EPA: 4 · Benzoic acid, 4-(hexyloxy)- (1142-39-8)

화학적 성질

white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 2 reports by companies from 2 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.