化合物信息

ID:106216

基本信息
化学结构
MolImage
分子式
C₄H₁₀O
分子量
74.1216
精确质量
74.07316494
电荷
0
InChI
InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKey
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
Canonic Smiles
OCC(C)C
Isomeric Smiles
CC(C)CO
计算属性
JChem
LogD (pH = 7.4)
0.73
LogD (pH = 5.5)
0.73
Log P
0.73
可自由旋转的化学键
1
质子供体
1
质子受体
1
里宾斯基五规则
true
Acid pKa
-1.78
极化表面积
20.23
极化性
9.07
摩尔折射率
22.01
LOG S
-0.16
名称和标识
IUPAC传统名
isobutanol
IUPAC标准名
2-methylpropan-1-ol
别名
ISOBUTYL ALCOHOL, HPLC/SPECTRO GRADEISOBUTYL ALCOHOL, ACS GRADEIsobutanol2-methylpropyl alcoholIsobutyl alcoholIBl异丁醇2-甲基-1-丙醇异丙基甲醇Isobutanol2-Methyl-1-propanol异丁醇Isobutyl alcohol2-甲基-1-丙醇2-Methyl-1-propanolIsobutanolIsobutanol, Spectrophotometric Grade异丁醇,HPLC级异丁醇,ACS异丁醇, 光谱级Isobutanol, HPLC GradeIsobutanol, ACSIBAiso-C4H9OH2-methyl-1-propanol2-Methyl-1-propanoli-Butyl alcoholisobutyl alcoholiso-butyl alcoholisopropylcarbinoli-Butanol2-methylpropanol1-Hydroxymethylpropane1-hydroxymethylpropaneIsobutylalkoholisobutanolisobutanol
数据登录号
维基百科标题
PubChem CID
Chemspider ID
KEGG ID
美国药典/FDA物质标识码
CAS号
Beilstein号
欧洲委员会编号
FEMA编号
Flavis Number
默克索引号
ACToR数据库
BRENDA Ligand数据库
Reaxys Registry
PubMed文献链接
SABIO-RK数据库
Gmelin ID
HMDB数据库
BKMS React数据库
NMRShiftDB数据库
SureChEMBL数据库
Rhea数据库
YMDB Database
CompTox数据库
化合物性质
产品相关信息
质检报告
级别
ACS
HPLC
FG
Halal
NI
Kosher
natural
for molecular biology
purum
puriss. p.a.
analytical standard
ACS spectrophotometric grade
CHROMASOLV®
for HPLC
anhydrous
ACS reagent
JIS special grade
SAJ first grade
线性分子式
(CH3)2CHCH2OH
纯度
99%
≥99%
≥99.5% (GC)
≥99.0% (GC)
≥99.8% (GC)
≥99.0%
99.5%
≥99% (GC)
99+%
痕量阳离子
Cd: ≤0.05 mg/kg
Cr: ≤0.02 mg/kg
Bi: ≤0.1 mg/kg
Mo: ≤0.1 mg/kg
Pb: ≤0.1 mg/kg
Ca: ≤0.5 mg/kg
Ni: ≤0.02 mg/kg
Sr: ≤0.1 mg/kg
Al: ≤0.5 mg/kg
Ba: ≤0.1 mg/kg
Co: ≤0.02 mg/kg
K: ≤0.5 mg/kg
Cu: ≤0.02 mg/kg
Mg: ≤0.1 mg/kg
Na: ≤0.5 mg/kg
Fe: ≤0.1 mg/kg
Li: ≤0.1 mg/kg
Mn: ≤0.02 mg/kg
Zn: ≤0.1 mg/kg
Sn: ≤0.1 mg/kg
B: ≤0.02 mg/kg
杂质
≤0.01% aldehyde (as C3H7CHO)
insoluble matter, passes filter test
DNases, none detected
proteases, none detected
≤0.01% ketone (as CH3COCH3)
≤0.1% water
phosphatases, none detected
≤0.001% peroxides (as H2O2)
≤0.005% free acid (as C3H7CHO)
RNases, none detected
<0.02% ketone (as C2H5COCH3)
≤0.0044% free acid (as C3H7COOH)
≤0.01% butyraldehyde
≤0.02% 2-butanone
≤0.0005 meq/g Titr. acid
<0.050% water
<0.005% water(100 mL pkg)
<0.003% water
≤0.1% 1-butanol
≤0.05% 2-butanol
≤0.001% non-volatile matter
≤0.02% butanone
≤0.005% iso-butyraldehyd (GC)
≤0.004% free acid (as C3H7COOH)
≤0.005% n-butyraldehyde (GC)
≤0.05% water (Karl Fischer)
≤0.005% non-volatile matter
产品线
BioUltra
λ
neat
H2O reference
蒸发残渣
≤0.001%
<0.001%
<0.0005%
有效期
(limited shelf life, expiry date on the label)
提纯方法
glass distillation
适用性
passes test for reaction against H2SO4
包装
ampule of 1000 mg
安全信息
NFPA704
NFPA 704 diagram
3
1
0
欧盟危险品索引
603-108-00-1
爆炸极限
1.7–10.9%
10.6 %
安全公开号 
S2 7/9 13 26 37/39 46
7/9-13-26-37/39-46
2-7/9-13-26-37/39-46
危险公开号 
1037/3841,R67
10-37/38-41-67
RTECS编号
NP9625000
GHS危险品标识 
GHS05
腐蚀金属,类别1
腐蚀皮肤,类别1A,1B,1C
严重眼损伤,类别1
GHS07
急性毒性(口服,皮肤接触,吸入),类别4
皮肤刺激,类别2
眼刺激,类别2
皮肤过敏,类别1
特定目标器官毒性 -一次接触,类别3
GHS02
易燃气体类别1
易燃气溶胶,第1,2类
易燃液体,类别1,2,3
自反应物质和混合物,类型B,C,D,E,F
自燃液体类别1
自燃固体类别1
自我放热物质和混合物,类别1,2
与水接触的物质和混合物,放出易燃气体类别1,2,3
有机过氧化物,类别B,C,D,E,F
GHS警示性声明 
P261-P280-P305+P351+P338
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
联合国危险货物包装类别(PG)
3
III
欧盟危险性物质标志
刺激性 刺激性 (Xi)
联合国危险货物等级
3
德国WGK号
1
GHS危险声明  
H226-H315-H318-H335-H336
H318-H315-H226-H335-H336
个人保护装置
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
GHS警示词
Danger
联合国危险货物编号
1212
UN1212
RID/ADR
UN 1212 3/PG 3
Regulation Compliance
FCC
EU Regulation 1334/2008 & 178/2002
FDA 21 CFR (172.515)
TSCA收录
理化性质
熔点
-101.9°C
-108 °C(lit.)
-108°C
溶解度
8.7 mL/100 mL in water
闪点
28 °C (82 °F)
28 °C
82.4 °F
28°C(82°F)
粘度
3.95 cP at 20 °C
折射率
1.3959
n20/D 1.396(lit.)
n20/D 1.396
n20/D 1.3950-1.3960
1.3960
自燃点
415 °C (779 °F)
801 °F
沸点
107.89°C
108 °C
108 °C(lit.)
107-108°C
分配系数
0.8
外观
Colorless liquid
APHA: ≤10
Liquid
密度
0.802 g/cm3, liquid
0.803 g/mL at 25 °C(lit.)
0.802
蒸汽压
8 mmHg ( 20 °C)
8.8 mmHg ( 0 °C)
蒸汽密度
2.55 (vs air)
感官
fruity; wine-like
紫外吸收波长
λ: 280 nm Amax: 0.06
λ: 260 nm Amax: 0.10
λ: 250 nm Amax: 0.07
λ: 260 nm Amax: 0.05
λ: 240 nm Amax: 0.25
λ: 230 nm Amax: 1.00
λ: 330-400 nm Amax: 0.01
λ: 250 nm Amax: 0.05
λ: 245 nm Amax: 0.10
λ: 219 nm Amax: 1.00
λ: 260 nm Amax: 0.03
λ: 230 nm Amax: 0.50
药理学性质
过敏源
no known allergens
分子相关蛋白质
暂无数据
点击上传数据
分子图谱
NMR
¹³C
¹³C NMR spectrum of Isobutanol
描述信息
包装
1 sample in glass bottle
20 kg in comp drum
2 kg in glass bottle
8 kg in steel drum
包装
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum
Other Notes
Butanol concentration of DNA1,2
包装
1, 4 L in glass bottle
20 L in steel drum
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC
包装
1 L in Sure/Seal™
100 mL in Sure/Seal™
包装
1, 2, 2.5, 4×4 L in glass bottle
500 mL in glass bottle
包装
1, 2 L in glass bottle
100 mL in glass bottle
法律信息
CHROMASOLV 注册商标 Sigma-Aldrich Laborchemikalien GmbH
An alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2.
参考文献
PubChem文献
暂无数据
点击上传数据
生物活性
PubChem BioAssay