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111-27-3 molecular structure
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hexan-1-ol

ChemBase ID: 104833
Molecular Formular: C6H14O
Molecular Mass: 102.17476
Monoisotopic Mass: 102.10446507
SMILES and InChIs

SMILES:
CCCCCCO
Canonical SMILES:
CCCCCCO
InChI:
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKey:
ZSIAUFGUXNUGDI-UHFFFAOYSA-N

Cite this record

CBID:104833 http://www.chembase.cn/molecule-104833.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexan-1-ol
IUPAC Traditional name
hexanol
Synonyms
1-Hexanol
Hexyl alcohol
Hexyl alcohol
1-Hexanol
n-Hexyl alcohol
Amylcarbinol
Caproyl alcohol
1-Hydroxyhexane
1-HEXANOL
HEXYL ALCOHOL
HEXYL ALCOHOL, CERTIFIED GRADE
hexan-1-ol
1-己醇
正己醇
正己醇
正六醇
1-己醇
CAS Number
111-27-3
EC Number
203-852-3
MDL Number
MFCD00002982
Beilstein Number
969167
Merck Index
144697
PubChem SID
24895451
24901158
24870731
24886507
162093337
24901159
24867769
24877574
PubChem CID
8103
CHEMBL
14085
Chemspider ID
7812
FEMA ID
2567
MeSH Name
1-Hexanol
Unique Ingredient Identifier
6CP2QER8GS
Wikipedia Title
1-Hexanol
Council of Europe Number
53c
53
Flavis Number
2.005

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.843943  H Acceptors
H Donor LogD (pH = 5.5) 1.6944593 
LogD (pH = 7.4) 1.6944593  Log P 1.6944593 
Molar Refractivity 31.3369 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 Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
5.9 g dm-3 (at 20 oC) in water expand Show data source
Melting Point
-51.6 °C (-60.9 °F) expand Show data source
-51.6°C expand Show data source
-52 °C(lit.) expand Show data source
-52°C expand Show data source
-53 - -52°C expand Show data source
-53.15 - -41.15°C (220 - 232 K) expand Show data source
Boiling Point
154.85 - 158.85°C (428 - 432 K) expand Show data source
156-157 °C(lit.) expand Show data source
157°C expand Show data source
158 °C (316.4 °F) expand Show data source
158°C expand Show data source
Flash Point
138.2 °F expand Show data source
59 °C expand Show data source
60°C(140°F) expand Show data source
61°C expand Show data source
Auto Ignition Point
293 oC expand Show data source
559 °F expand Show data source
Density
0.814 expand Show data source
0.814 g/mL at 25 °C(lit.) expand Show data source
0.82 at 20 °C (water = 1) expand Show data source
0.82 g/ml expand Show data source
0.820 g/mL at 20 °C expand Show data source
813.6 mg cm-3 expand Show data source
Refractive Index
1.4178 (at 20 oC) expand Show data source
1.4180 expand Show data source
n20/D 1.418 expand Show data source
n20/D 1.418(lit.) expand Show data source
Vapor Pressure
0.13 kPa (0.98 mm Hg) at 20 °C expand Show data source
1 mmHg ( 25.6 °C) expand Show data source
100 Pa (at 25.6 oC) expand Show data source
Vapor Density
3.52 (air = 1) expand Show data source
4.5 (vs air) expand Show data source
Partition Coefficient
1.858 expand Show data source
Hydrophobicity(logP)
1.881 expand Show data source
Heat Capacity
243.2 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-3.98437 MJ mol-1 expand Show data source
Std enthalpy of formation
-377.5 kJ mol-1 expand Show data source
Std molar entropy
287.4 J K-1 mol-1 expand Show data source
Organoleptic
green; herbaceous; woody; sweet expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
MQ4025000 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
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
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
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
Australian Hazchem
3Y expand Show data source
Risk Statements
22 expand Show data source
R:10-22 expand Show data source
R:22 expand Show data source
R22 expand Show data source
Safety Statements
24/25 expand Show data source
S:16-24/25-46 expand Show data source
S:24/25 expand Show data source
S2, S24/25 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
129 expand Show data source
TSCA Listed
expand Show data source
EU Index
603-059-00-6 expand Show data source
GHS Pictograms
GHS exclamation mark expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
WARNING expand Show data source
Warning expand Show data source
NFPA704
NFPA 704 diagram
2
1
0
expand Show data source
GHS Hazard statements
302 expand Show data source
H226-H302 expand Show data source
H302 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
FDA 21 CFR (172.864) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥98% expand Show data source
≥98.0% (GC) expand Show data source
≥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
≥99.9% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
anhydrous expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
puriss. expand Show data source
purum expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
SAJ special grade expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Evaporation Residue
<0.0005% expand Show data source
Impurities
<0.005% water expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)5OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02157362 external link
Purity: >99%
1 ml = approx. 0.82 g
MP Biomedicals - 05207466 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W256714 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum
Sigma Aldrich - W256706 external link
Packaging
1 sample in glass bottle
20 kg in comp drum
2 kg in glass bottle
5 kg in steel drum
Sigma Aldrich - 73117 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 73117.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - 471402 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
Sigma Aldrich - 52828 external link
Packaging
5, 25 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - H13303 external link
Packaging
1, 4 L in glass bottle
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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