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115-18-4 molecular structure
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2-methylbut-3-en-2-ol

ChemBase ID: 104326
Molecular Formular: C5H10O
Molecular Mass: 86.1323
Monoisotopic Mass: 86.07316494
SMILES and InChIs

SMILES:
CC(C)(O)C=C
Canonical SMILES:
C=CC(O)(C)C
InChI:
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChIKey:
HNVRRHSXBLFLIG-UHFFFAOYSA-N

Cite this record

CBID:104326 http://www.chembase.cn/molecule-104326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbut-3-en-2-ol
IUPAC Traditional name
3-buten-2-ol, 2-methyl-
Synonyms
1,1-Dimethylallyl alcohol
3-Hydroxy-3-methyl-1-butene
2-Methyl-3-buten-2-ol
2-METHYL-3-BUTENE-2-OL
2-METHYL-3-BUTEN-2-OL
Dimethyl vinyl carbinol
1,1-二甲基烯丙醇
3-羟基-3-甲基-1-丁烯
2-甲基-3-丁烯-2-醇
CAS Number
115-18-4
EC Number
204-068-4
MDL Number
MFCD00004470
Beilstein Number
1698263
PubChem SID
24902015
162092211
24848295
24884492
PubChem CID
8257
Council of Europe Number
4162
Flavis Number
2.123

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.836653  H Acceptors
H Donor LogD (pH = 5.5) 0.90982443 
LogD (pH = 7.4) 0.90982443  Log P 0.90982443 
Molar Refractivity 26.481 cm3 Polarizability 10.3193655 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-28°C expand Show data source
Boiling Point
98-99 °C(lit.) expand Show data source
98-99°C expand Show data source
Flash Point
11 °C expand Show data source
13°C(55°F) expand Show data source
51.8 °F expand Show data source
Density
0.824 expand Show data source
0.824 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4180 expand Show data source
n20/D 1.416(lit.) expand Show data source
n20/D 1.417 expand Show data source
Vapor Pressure
51 mmHg ( 25 °C) expand Show data source
Organoleptic
oily; earthy; herbaceous expand Show data source
RTECS
EM9472000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1987 expand Show data source
UN1987 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-22-36 expand Show data source
11-22-36/37 expand Show data source
Safety Statements
16-26-36 expand Show data source
16-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H301-H319-H335 expand Show data source
H225-H302-H319 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1987 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98% expand Show data source
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH2=CHC(CH3)2OH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05206611 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02155484 external link
Component of the attractant pheromone for lps typographus and the alarm pheromone for Vespa crabro.
Sigma Aldrich - W503908 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in steel drum
Sigma Aldrich - 136816 external link
Packaging
1 L in glass bottle
5, 100, 500 mL in glass bottle
Application
Reported to be an important component of the pheromone of the bark beetle Ips typographus.1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Esters of this alcohol have been used as a means of carboxyl protection. They can be cleaved with Pd(II) in the presence of triphenylphosphine, triethylamine and formic acid: J. Org. Chem., 57, 1647 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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