헥실레소시놀

4-헥실레조르시놀 · 헥실레소시놀 · 헥실레조시놀 · HEXYLRESORCINOL · Hexylcaine · 4-HEXYLRESORCINOL · Adrover · Oxana

식별자 및 물리적 특성

CAS No.	136-77-6
분자식	C12H18O2
평균 분자량	194.27 g/mol
단동위원소 질량	194.13067981 g/mol
SMILES	CCCCCCc1ccc(O)cc1O
InChIKey	WFJIVOKAWHGMBH-UHFFFAOYSA-N
PubChem CID	3610
ChEMBL	CHEMBL443605
ChEBI	CHEBI:93749
EC No.	205-257-4
DTXSID	DTXSID1020699
현지명	헥실레소시놀

화학 및 물리적 성질

XLogP	3.5
극성 표면적	40.5
수소 결합 공여자 수	2
수소 결합 수용자 수	2
회전 가능 결합 수	5
무거운 원자 수	14
형식 전하	0
복잡도	147
LogP(분배 계수)	log Kow = 3.45
냄새	Pungent odor
맛	Sharp astringent taste
Color/Form	Pale yellow, heavy liq becoming solid on standing at room tempneedles from benzene or petroleum etherWHITE, OR YELLOWISH WHITE, NEEDLE-SHAPED CRYSTALSACQUIRES BROWNISH PINK TINT ON EXPOSURE TO LIGHT & AIR
용해도	less than 1 mg/mL at 73 °F (NTP, 1992)Freely soluble in ether and acetonevery slightly soluble in waterSol in ether, chloroform, acetone, alcoholslightly sol in petroleum ethersol in about 2000 parts watersol in vegetable oilsFreely soluble in glycerolSoluble in benzene.In water, 500 mg/L at 18 °C클로로포름: 50mg/mL, 투명
끓는 점	631 °F at 760 mmHg (NTP, 1992)178-180 °C at 6.7 mm Hg198-100 °C at 13-14 mm HG333-335 °C at 760 mm Hg334.00 °C. @ 760.00 mm Hg333-335 °C (lit.)
녹는점	154 to 156 °F (NTP, 1992)62 to 67 °C67.5-69 °C68 - 70 °C65-67 °C (lit.)
증기압	0.00000845 [mmHg]0.001Pa at 25℃
굴절률	Index of refraction = -53 at 20 °C/D (aq HCl)1.5050 (estimate)
Physical Description	P-hexylresorcinol appears as pale-yellow viscous liquid (that becomes solid on standing at room temperature) or a peach colored powder. Pungent faintly fatty odor. Sharp astringent taste. (NTP, 1992)White powderPale yellow liquid (solidifies on standing at room temperature) or solidmp = 67.5-69 deg C[Merck Index] Pale yellow liquid or peach colored solidPungent faintly fatty odor[CAMEO] Light orange, off-white, or white powder[Alfa Aesar MSDS]
Kovats Retention Index	1777
Collision Cross Section	150.2 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1020699]129 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]136.84 Å² [M+H-H2O]+ [CCS Type: TW139.61 Å² [M+Na]+ [CCS Type: TW148 Å² [M+K]+ [CCS Type: TW
밀도	1.0010 (rough estimate)
인화점	>100°C
저장 조건	2-8°C
물리적 상태	분말 및/또는 벌크 결정
pKa(산도 계수)	pKa 9.1 (Uncertain)
색상	흰색에서 옅은 주황색 또는 옅은 분홍색까지
pH	7.7 (0.5g/l, H2O, 20℃)
용해도	0.05g/100mL(18℃)
Merck	14,4712
BRN	2048312
헨리 상수	3.8×104 mol/(m3Pa) at 25℃, HSDB (2015)
안정성	안정적인. 산 염화물, 산 무수물, 산화제와 호환되지 않습니다.
화장품 원료 기능	항균
InChI	1S/C12H18O2/c1-2-3-4-5-6-10-7-8-11(13)9-12(10)14/h7-9,13-14H,2-6H2,1H3
InChIKey	WFJIVOKAWHGMBH-UHFFFAOYSA-N
SMILES	CCCCCCc1ccc(O)cc1O
LogP(분배 계수)	3.34 at 20℃
표면장력	36.59mN/m at 1g/L and 20℃
NIST	Hexylresorcinol(136-77-6)
EPA	4-Hexylresorcinol (136-77-6)

화학적 성질

slightly red powder

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 1.7% (1 of 60) of reports.WarningH302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (91.7%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (95%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (88.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 60 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 60 reports by companies.There are 12 notifications provided by 59 of 60 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.
규제 정보	Chemical: 1,3-Benzenediol, 4-hexyl-Regulation (EC) No 178/2002 (amended)Status: Active Update: 21-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/190334-Hexylresorcinol: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	IMAP assessments - 1,3-Benzenediol, 4-hexyl-: Human health tier II assessment
화재 위험	Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)
건강 유해성	SYMPTOMS: Symptoms of exposure to this compound may include irritation of the skin, eyes, mucous membranes and respiratory tract. Depending on the intensity and duration of exposure, effects may vary from mild irritation to severe destruction of tissue. Prolonged contact can cause damage to the eyes, severe irritation or burns. Exposure may also cause profuse sweating, nausea, vomiting and diarrhea. Some cutaneous reactions occur due to hypersensitivity. If ingested, large doses cause irritation and erosion of gastric and intestinal mucosa. Ingestion or application of phenolic compounds to the skin or mucous membranes may result in painless blanching or erythema, corrosion, intense thirst, cyanosis from methemoglobinemia, hyperactivity, stupor, blood pressure fall, hyperpnea, abdominal pain, hemolysis, convulsions, coma, and pulmonary edema followed by pneumonia. If death from respiratory failure is not immediate, jaundice and oliguria or anuria may occur. Skin sensitivity reactions occur occasionally.

용도

일반 설명

P-hexylresorcinol appears as pale-yellow viscous liquid (that becomes solid on standing at room temperature) or a peach colored powder. Pungent faintly fatty odor. Sharp astringent taste. (NTP, 1992)

제조 및 합성 방법

제조 방법

The preparation of 4-Hexylresorcinol involves two methods:The reaction of caproic acid and resorcinol in the presence of a catalyst.Reduction of hexanoylresorcinol with zinc amalgam and dilute hydrochloric acid.