디메틸헥산(2.5)

2,5-다이메틸헥세인 · 2,5-디메틸헥세인 · 디메틸헥산(2.5) · 2,5-디메틸헥산 · DIISOBUTYL · Biisobutyl · 2,5-Dimethylhexane · hexane,2,5-dimethyl-

https://huagongshe.com/ko/chemical/11592

식별자 및 물리적 특성

CAS No.	592-13-2
분자식	C8H18
평균 분자량	114.23 g/mol
단동위원소 질량	114.14085058 g/mol
SMILES	CC(C)CCC(C)C
InChIKey	UWNADWZGEHDQAB-UHFFFAOYSA-N
PubChem CID	11592
EC No.	209-745-8
DTXSID	DTXSID4073201
현지명	디메틸헥산(2.5)

화학 및 물리적 성질

XLogP	4
극성 표면적	0
수소 결합 공여자 수	0
수소 결합 수용자 수	0
회전 가능 결합 수	3
무거운 원자 수	8
형식 전하	0
복잡도	36
Solvents	Solvents -> Aliphatics, Saturated (<C12)
SpringerMaterials Properties	Boiling point
증기압	30.3 [mmHg]1.1 psi ( 37.7 °C)
Physical Description	Clear light yellow liquid[Sigma-Aldrich MSDS]
녹는점	-91 °C
끓는 점	108 °C (lit.)
밀도	0.694 g/mL at 25 °C (lit.)
굴절률	n20/D 1.392(lit.)
인화점	80 °F
저장 조건	Flammables area
비열	Cp(liquid): 2.18 J/(g·K), at 25℃
BRN	1696877
헨리 상수	3.1×10-6 mol/(m3Pa) at 25℃, Brockbank (2013)
InChI	1S/C8H18/c1-7(2)5-6-8(3)4/h7-8H,5-6H2,1-4H3
InChIKey	UWNADWZGEHDQAB-UHFFFAOYSA-N
SMILES	CC(C)CCC(C)C
LogP(분배 계수)	4.471 (est)
EPA	2,5-Dimethylhexane (592-13-2)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류	DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)H225 (91.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
규제 정보	2,5-Dimethylhexane: Does not have an individual approval but may be used under an appropriate group standard
유해성 요약	An irritantInhalation may cause drowsiness and dizzinessAn aspiration hazard by ingestion (may cause lung damage)[Sigma-Aldrich MSDS]
Hazard Classes and Categories	Flam. Liq. 2 (91.9%)Flammable liquid - category 2
Treatment	Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
건강 영향	Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
유해 작용	Neurotoxin - Acute solvent syndrome
노출 경로	Oral (L400)inhalation (L400)dermal (L400)
독성 요약	Petroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)
Signs and Symptoms	Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)
Carcinogen Classification	No indication of carcinogenicity to humans (not listed by IARC).

용도

2,5-Dimethylhexane has been used to study excess entropy scaling relationships for analyzing its kinetic properties using molecular simulation.