기본 정보
- 표준 SMILES
CCCC(C)O- InChIKey
JYVLIDXNZAXMDK-UHFFFAOYSA-N- 분자식
- C5H12O
- 평균 분자량
- 88.15 g/mol
- 단동위원소 질량
- 88.088815
개요
Sec-amyl alcohol appears as a clear colorless liquid with a strong odor. Moderately toxic by ingestion and vapors may irritate skin and eyes. Vapors are heavier than air.
이름 및 식별자
- 우선 이름
- 2-Pentanol
- IUPAC
- pentan-2-ol
- 현지명
- 펜탄올(s-+)
- 영어명
- (S)-(+)-2-Pentanol
- 분자식
- C5H12O
- 분자량
- 88.15
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
26184-62-3、26635-63-2、31087-44-2、50858-14-5、51000-78-3、584-02-1、6032-29-7- PubChem CID
- 22386
- DTXSID
DTXSID3052721- ChEMBL
CHEMBL45065- ChEBI
CHEBI:77518- UNII
- 04G7050365
- EC Number
- 227-907-6、256-810-1
- Nikkaji
- J9.802G
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 27.1
실험 및 물리화학적 성질
LogP
1.19
1.25
1.34
Density
0.82 (NIOSH, 2024) - Less dense than water; will float
Relative density (water = 1): 0.8
0.802-0.808
0.82
Solubility
44.6 mg/mL at 25 °C
Solubility in water, g/100ml at 20 °C: 16.6 (good)
very soluble in water; soluble in alcohol and ether
(in ethanol)
Flash Point
95 °F (NIOSH, 2024)
33 °C
(oc) 95 °F
Boiling Point
234 °F at 760 mmHg (NIOSH, 2024)
119 °C
118-119 °C
234 °F
Melting Point
-73 °C
-50 °C
물리화학적 성질
- 녹는점
- -50 °C · -50 °C
- 끓는 점
- 118 · 118-119 °C (lit.)
- 밀도
- 0.81 g/mL · 0.81 g/mL at 25 °C (lit.)
- 증기 밀도
- 3 · 3 (vs air)
- 증기압
- 3.7 · 3.7-41hPa at 20-50℃
- 굴절률
- 20 · n20/D 1.406(lit.)
- 인화점
- 93 °F · 93 °F
- 저장 조건
- Flammables area
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 15.31 · 15.31±0.20(Predicted)
- 색상
- 무색 내지 거의 무색
- 폭발한계
- 9 % · 9%
- 수용성
- 녹는
- BRN
- 1718820 · 1718820
- InChI
- 1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
- InChIKey
- JYVLIDXNZAXMDK-YFKPBYRVSA-N
- SMILES
- CCC[C@H](C)O
- LogP
- 1.2 at · 1.2 at 23℃ and pH6.3-6.6
- 표면장력
- 63.3 mN/m · 63.3mN/m at 1g/L and 20℃
화학적 성질
Colorless to light yellow liqui
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.6% (11 of 1753) of reports.
Warning
H226 (99.3%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1753 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: 2-Pentanol
Regulation (EC) No 1831/2003 (amended)
2-Pentanol: HSNO Approval: HSR001417 Approved with controls
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Flammable. Above 33 °C explosive vapour/air mixtures may be formed.
Hazards Summary
An eye, nose, and throat irritant; [Hawley] An eye and respiratory tract irritant; Narcotic effects; [Merck Index] A skin, eye, nose, and throat irritant; [CAMEO] A skin, eye, nose, and throat irritant; Inhalation of high concentrations can cause CNS depression; [CHEMINFO] A skin and eye irritant; [eChemPortal: ERMA] An irritant; Chronic exposure may cause injury to CNS, kidneys, and lungs; [MSDSonline]
Reactivity Profile
Flammable and/or toxic gases are generated by the combination of alcohols, such as SEC-AMYL ALCOHOL, with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
안전 및 보호
Fire Fighting
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Use powder, alcohol-resistant foam, water spray, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse skin with plenty of water or shower. Seek medical attention if you feel unwell.
Rinse with plenty of water (remove contact lenses if easily possible). Refer for medical attention.
Rinse mouth. Do NOT induce vomiting. Refer immediately for medical attention.
First Aid
Excerpt from NIOSH Pocket Guide for Isoamyl alcohol (secondary):
(General first aid procedures)
Spillage Disposal
Remove all ignition sources. Personal protection: filter respirator for organic gases and particulates adapted to the airborne concentration of the substance. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.
독성 정보
Exposure Routes
The substance can be absorbed into the body by inhalation and by ingestion.
inhalation, ingestion, skin and/or eye contact
Signs and Symptoms
Cough. Sore throat. Headache. Nausea. Dizziness. Drowsiness. Unconsciousness.
Redness.
Redness. Pain. Temporary loss of vision.
Abdominal pain. Burning sensation in the throat and chest. Further see Inhalation.
irritation eyes, skin, nose, throat; headache, dizziness; cough, dyspnea (breathing difficulty), nausea, vomiting, diarrhea; skin cracking; In Animals: narcosis
안전 데이터
- wgk
- 2
- rtecs
- SA4900000
- ridadr
- UN 1105 3/PG 3
- HS 번호
- 29051990
- risk_code
- 10-36/37/38-66-37-20
- hazard_code
- Xn,Xi,F
- safety_code
- 46-26-16-24/25
- 포장분류
- III
- 위험 등급
- 3
- 자연 발화 온도
- 657 °F
- Hazard Classifications
- Acute Tox. 4 InhalationFlam. Liq. 3STOT SE 3
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
용도 및 제조
Uses
Used as solvent for paints and lacquers and to make drugs; [Hawley] Used to make catalyst systems and methanol; Also used as a solvent for primers and for extracting 2-hydroxy-4-methylthiobutyric acid; [CHEMINFO]
Painting (Solvents) [Category: Paint]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
응용 분야
용도(S)-(+)-2-Pentanol is a building block used in the synthesis of highly ptent and selective intranasal toll-like receptor 7 agonists for treating asthma.
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