기본 정보
- 표준 SMILES
CC(O)CCC(C)O- InChIKey
OHMBHFSEKCCCBW-UHFFFAOYSA-N- 분자식
- C6H14O2
- 평균 분자량
- 118.17 g/mol
- 단동위원소 질량
- 118.09937969
개요
Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.
이름 및 식별자
- 우선 이름
- 2,5-Hexanediol
- IUPAC
- hexane-2,5-diol
- 현지명
- 헥산디올(2.5)
- 영어명
- 2,5-Hexanediol
- 분자식
- C6H14O2
- 분자량
- 118.17
이름 및 동의어
hexane-2,5-diol2,5-HEXANEDIOL2935-44-6Diisopropanol2,5-DihydroxyhexaneCHEBI:84894DTXSID50871000RefChem:83013DTXCID90818676220-910-3MFCD000045572,5-hexandiol
이름 더 보기
2,5-헥산디올헥산디올(2.5)2,5-헥세인다이올HEXANEDIOLHexan-2,5-diol2,5-hexanediole2,5-hexylenglycol2,5-Hexanediol>rac-2,5-hexanediol
SCHEMBL37610WLN: QY1&2YQ1(2R,5R)-2,5-hexandioleNSC36994-01-00-02562 (Beilstein Handbook Reference)CS-0377979EN300-517602,5-Hexylene glycol
데이터베이스 식별자
- CAS
2935-44-6- PubChem CID
- 18049
- DTXSID
DTXSID50871000- ChEBI
CHEBI:84894- EC Number
- 220-910-3
- Nikkaji
- J7.944H
물성
구조 계산 물성
- XLogP
- 0.4
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 46.5
실험 및 물리화학적 성질
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesChemical shift
LogP0.62 (estimated)
DensityRelative density (water = 1): 0.97
SolubilitySolubility in water: freely soluble
Flash Point101 °C
Boiling Point216 °C
Melting Point43 °C
Vapor DensityRelative vapor density (air = 1): 4.1
Physical Description
Colorless liquid; [ICSC] Light yellow viscous liquid; [Sigma-Aldrich MSDS]
COLOURLESS LIQUID.
Autoignition Temperature490 °C
물리화학적 성질
- 녹는점
- 43 °C · 43°C
- 끓는 점
- 216 · 216-218 °C (lit.)
- 밀도
- 0.961 g/mL · 0.961 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.447(lit.)
- 인화점
- 215 °F · 215 °F
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 14.87 · 14.87±0.20(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- Colorless to Light orange to Yellow
- 수용성
- 녹는
- BRN
- 1719248 · 1719248
- Henry's Law Constant
- 1.4 · 1.4×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014)
- InChI
- 1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
- InChIKey
- OHMBHFSEKCCCBW-UHFFFAOYSA-N
- SMILES
- CC(O)CCC(C)O
- LogP
- -0.06 · -0.060 (est)
- 표면장력
- 31.9 mN/m · 31.9mN/m at 293.15K
- NIST
- 2 · 2,5-Hexanediol(2935-44-6)
- EPA
- 2 · 2,5-Hexanediol (2935-44-6)
화학적 성질
clear colorless to light yellow viscous liquid
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationChemical: 2,5-Hexanediol
Fire HazardsCombustible. Risk of fire and explosion on contact with oxidants.
Hazards Summary
Causes parasympathomimetic effects, retinal changes, endocrine changes, changes in thymus and spleen weights, changes in blood cell counts, weight loss, degenerative changes of spinal cord, changes in recordings from peripheral motor nerve, kidney changes, and muscle weakness in repeated-dose oral studies of rats; [RTECS] A toxic metabolite of n-hexane; An eye irritant; May cause immune system effects, leading to dysfunction of the thymus, spleen, and adrenal glands; Chronic exposure may cause nerve degeneration of the central and peripheral nervous systems; [ICSC] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Chemical DangersReacts violently with oxidants. This generates fire and explosion hazard.
Physical DangersThe vapour is heavier than air.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 및 보호
Fire FightingUse water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Seek medical attention if you feel unwell.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .
Safe StorageSeparated from oxidants. Ventilation along the floor.
Spillage Disposal
Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water. Then store and dispose of according to local regulations.
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames. NO contact with oxidizing agents. See Chemical Dangers
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Long Term ExposureThe substance may have effects on the central nervous system and peripheral nervous system. This may result in degeneration of the nerves.
Effects of Short Term ExposureThe substance is severely irritating to the eyes. The vapour is irritating to the upper respiratory tract and eyes. The substance may cause effects on the nervous system. This may result in neuropathy. The effects may be delayed.
독성 정보
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Exposure RoutesThe substance can be absorbed into the body by ingestion, through the skin and by inhalation.
Signs and Symptoms
Sore throat. Cough. Burning sensation behind the breastbone.
Redness. Pain.
Sore throat.
ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MO2275000
- HS 번호
- 29053990
- risk_code
- 22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36-37/39
- 기존화학 물질
- KE-19690
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing Information2,5-Hexanediol: ACTIVE
응용 분야
용도2,5-Hexanediol is used as an organic chemical synthesis intermediate.
상·하류 제품 정보
하류 제품
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추가 설명
정의ChEBI: Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.
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