Molecule

ID:106216

General Information
Structure
MolImage
Molecular Formula
C₄H₁₀O
Molecular Mass
74.1216
Exact Mass
74.07316494
Charge
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
Calculated Properties
JChem
LogD (pH = 7.4)
0.73
LogD (pH = 5.5)
0.73
Log P
0.73
Rotatable Bonds
1
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-1.78
Polar Surface Area
20.23
Polarizability
9.07
Molar Refractivity
22.01
LOG S
-0.16
Names and Identifiers
IUPAC name
2-methylpropan-1-ol
IUPAC Traditional name
isobutanol
Synonyms
ISOBUTYL ALCOHOL, HPLC/SPECTRO GRADEISOBUTYL ALCOHOL, ACS GRADEIsobutanolIsobutyl alcohol2-methylpropyl alcoholIBl异丁醇2-甲基-1-丙醇Isobutanol异丙基甲醇2-Methyl-1-propanol异丁醇Isobutyl alcohol2-Methyl-1-propanol2-甲基-1-丙醇Isobutanol异丁醇,HPLC级Isobutanol, Spectrophotometric Grade异丁醇,ACSIsobutanol, HPLC Grade异丁醇, 光谱级Isobutanol, ACS1-hydroxymethylpropane2-methylpropanoli-Butyl alcohol2-Methyl-1-propanoliso-butyl alcoholiso-C4H9OH2-methyl-1-propanol1-HydroxymethylpropaneisopropylcarbinolisobutanolisobutanolIsobutylalkoholi-Butanolisobutyl alcoholIBA
Registration numbers
Wikipedia Title
PubChem CID
EC Number
Chemspider ID
KEGG ID
Unique Ingredient Identifier
CAS Number
MDL Number
Beilstein Number
Council of Europe Number
FEMA ID
Flavis Number
Merck Index
ACToR Database
BRENDA Ligand Database
Reaxys Registry
PubMed Citation Links
SABIO-RK Database
Gmelin ID
HMDB Database
BKMS React Database
NMRShiftDB Database
SureChEMBL Database
Rhea Database
YMDB Database
CompTox Database
Properties
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Related Proteins
No Data Available
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Molecular Spectra
NMR
¹³C
¹³C NMR spectrum of Isobutanol
Molecule Details
Packaging
1 sample in glass bottle
20 kg in comp drum
2 kg in glass bottle
8 kg in steel drum
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum
Other Notes
Butanol concentration of DNA1,2
Packaging
1, 4 L in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Packaging
1, 2 L in glass bottle
100 mL in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Packaging
1, 2, 2.5, 4×4 L in glass bottle
500 mL in glass bottle
Packaging
1 L in Sure/Seal™
100 mL in Sure/Seal™
An alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2.
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay