Chembase Logo Change to Chinese Version
Key Word Structure F.G.
Search Criteria:
Home > Compound List > Compound details
104-76-7 molecular structure
click picture or here to close
104-76-7 molecular structure
2D 3D Down Zoom

2-ethylhexan-1-ol

ChemBase ID: 125268
Molecular Formular: C8H18O
Molecular Mass: 130.22792
Monoisotopic Mass: 130.1357652
SMILES and InChIs

SMILES:
 CCCCC(CC)CO
Canonical SMILES:
 CCCCC(CO)CC
InChI:
 InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
InChIKey:
 YIWUKEYIRIRTPP-UHFFFAOYSA-N

Cite this record

CBID:125268 http://www.chembase.cn/molecule-125268.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethylhexan-1-ol
IUPAC Traditional name
2-ethylhexanol
Synonyms
2-Ethylhexanol
Isooctanol
Isooctyl alcohol
2-Ethyl-1-hexanol
2-乙基-1-己醇
异辛醇
2-乙基己醇
CAS Number
104-76-7
EC Number
203-234-3
MDL Number
MFCD00004746
Beilstein Number
1719280
Merck Index
143808
PubChem SID
24878263
162219618
24901492
24846205
PubChem CID
7720
CHEBI ID
16011
CHEMBL
31637
Chemspider ID
7434
FEMA ID
3151
KEGG ID
C02498
MeSH Name
2-ethylhexanol
Unique Ingredient Identifier
XZV7TAA77P
Wikipedia Title
2-Ethylhexanol
Council of Europe Number
11763
Flavis Number
2.082

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich E29168 external link Add to cart W315109 external link Add to cart 538051 external link Add to cart 04050 external link Add to cart 08607 external link Add to cart 09-1940 external link Add to cart
Alfa Aesar A17104 external link Add to cart
Wikipedia 2-Ethylhexanol external link
PubChem 7720 external link
Data Source Data ID Price
Sigma Aldrich
E29168 external link Add to cart Please log in.
W315109 external link Add to cart Please log in.
538051 external link Add to cart Please log in.
04050 external link Add to cart Please log in.
08607 external link Add to cart Please log in.
09-1940 external link Add to cart Please log in.
Alfa Aesar
A17104 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2-Ethylhexanol external link
PubChem 7720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.698263  H Acceptors 1 
H Donor 1  LogD (pH = 5.5) 2.5040007 
LogD (pH = 7.4) 2.5040007  Log P 2.5040007 
Molar Refractivity 40.4095 cm3 Polarizability 16.091919 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 5 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Melting Point
-76 °C(lit.) expand Show data source
-76°C expand Show data source
-76°C expand Show data source
Boiling Point
179.85 - 185.85°C (453 - 459 K) expand Show data source
183-186 °C(lit.) expand Show data source
183-186°C expand Show data source
Flash Point
177.8 °F expand Show data source
77°C(171°F) expand Show data source
81 °C expand Show data source
Auto Ignition Point
290 °C expand Show data source
550 °F expand Show data source
Density
0.833 expand Show data source
0.833 g/mL at 25 °C(lit.) expand Show data source
833 mg mL-1 expand Show data source
Refractive Index
1.431 expand Show data source
1.4310 expand Show data source
n20/D 1.431 expand Show data source
n20/D 1.431(lit.) expand Show data source
Vapor Pressure
0.2 mmHg ( 20 °C) expand Show data source
30 Pa (at 20 °C) expand Show data source
Vapor Density
4.49 (vs air) expand Show data source
Partition Coefficient
2.721 expand Show data source
Heat Capacity
317.5J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-5.28857–-5.28699 MJ mol-1 expand Show data source
Std enthalpy of formation
-433.67–-432.09 kJ mol-1 expand Show data source
Std molar entropy
347.0 J K-1 mol-1 expand Show data source
Organoleptic
oily; rose; sweet expand Show data source
RTECS
MP0350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
German water hazard class
2 expand Show data source
Risk Statements
21-36/37-41-52/53 expand Show data source
36/38-52/53 expand Show data source
R21, R37/38, R41, R52/53 expand Show data source
Safety Statements
26-36/37/39-61 expand Show data source
26-37-61 expand Show data source
S26, S36/37/39 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS corrosion expand Show data source
GHS exclamation mark expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
LD50
1.97 g kg-1 (dermal, rabbit) expand Show data source
3.73 g kg-1 (oral, rat) expand Show data source
Explode Limits
0.88 %, 104 °F expand Show data source
0.88–9.7% expand Show data source
9.7 %, 113 °F expand Show data source
GHS Hazard statements
312, 315, 318, 335 expand Show data source
H312-H315-H318-H335 expand Show data source
H315-H319-H227-H303-H402-H412 expand Show data source
GHS Precautionary statements
261, 280, 305+351+338 expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
P280G-P273-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
Purity
≥99% expand Show data source
≥99.0% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
≥99.6% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. expand Show data source
SAJ first grade expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)3CH(C2H5)CH2OH expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - 2-Ethylhexanol external link
Sigma Aldrich - W315109 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8 kg in poly drum
Sigma Aldrich - 538051 external link
Packaging
1, 4 L in glass bottle
500 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle

Copyright©2012-2014 Shanghai Zhihua ChemTech Inc. Sitemap