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623-37-0 molecular structure
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hexan-3-ol

ChemBase ID: 74424
Molecular Formular: C6H14O
Molecular Mass: 102.17476
Monoisotopic Mass: 102.10446507
SMILES and InChIs

SMILES:
OC(CCC)CC
Canonical SMILES:
CCCC(CC)O
InChI:
InChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
InChIKey:
ZOCHHNOQQHDWHG-UHFFFAOYSA-N

Cite this record

CBID:74424 http://www.chembase.cn/molecule-74424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexan-3-ol
IUPAC Traditional name
3-hexanol
Synonyms
Ethyl n-propyl carbinol
Hexan-3-ol
ethyl propyl carbinol
3-Hexanol
hexan-3-ol
3-Hexanol
ETHYLPROPYLCARBINOL
乙基丙基甲醇
3-己醇
CAS Number
623-37-0
17015-11-1
EC Number
210-790-0
MDL Number
MFCD00004582
Beilstein Number
1718964
PubChem SID
162039343
24901659
24895439
PubChem CID
12178
CHEMBL
46678
Chemspider ID
11678
FEMA ID
3351
Unique Ingredient Identifier
I1ZTO95J84
Wikipedia Title
3-Hexanol
Council of Europe Number
4123
Flavis Number
2.089

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.345882  H Acceptors
H Donor LogD (pH = 5.5) 1.7444193 
LogD (pH = 7.4) 1.7444193  Log P 1.7444193 
Molar Refractivity 31.0777 cm3 Polarizability 12.4019375 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)
Solubility
16 g/L in water expand Show data source
miscible with diethyl ether; very soluble in ethanol, acetone expand Show data source
Apperance
colorless liquid expand Show data source
Boiling Point
134°C expand Show data source
134-135 °C(lit.) expand Show data source
134-135°C expand Show data source
134-136°C expand Show data source
135 °C expand Show data source
Flash Point
113 °F expand Show data source
42°C(108°F) expand Show data source
45 °C expand Show data source
Density
0.81 expand Show data source
0.819 g/cm3 expand Show data source
0.819 g/ml expand Show data source
0.819 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4150 expand Show data source
n20/D 1.415(lit.) expand Show data source
Hydrophobicity(logP)
1.661 expand Show data source
Heat Capacity
286.2 J·mol-1·K-1 (liquid) expand Show data source
Std enthalpy of formation
-392.4 kJ·mol-1 (liquid) expand Show data source
Organoleptic
alcohol; ethereal; medicinal expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
2282 expand Show data source
UN2282 expand Show data source
MSDS Link
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
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
R:10 expand Show data source
Safety Statements
24/25 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A 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 2282 3/PG 3 expand Show data source
Purity
≥97% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2CH2CH(OH)CH2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05213851 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - H12404 external link
Packaging
5, 25, 100 g in glass bottle
Sigma Aldrich - W335118 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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