Home > Compound List > Compound details
110-43-0 molecular structure
click picture or here to close

heptan-2-one

ChemBase ID: 74508
Molecular Formular: C7H14O
Molecular Mass: 114.18546
Monoisotopic Mass: 114.10446507
SMILES and InChIs

SMILES:
O=C(CCCCC)C
Canonical SMILES:
CCCCCC(=O)C
InChI:
InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
InChIKey:
CATSNJVOTSVZJV-UHFFFAOYSA-N

Cite this record

CBID:74508 http://www.chembase.cn/molecule-74508.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptan-2-one
IUPAC Traditional name
2-heptanone
Synonyms
2-Heptanone
Amyl methyl ketone
Butyl acetone
Methyl n-amyl ketone
heptan-2-one
AMYL METHYL KETONE
n-Amyl methyl ketone
Methyl n-pentyl ketone
Methyl pentyl ketone
Methyl amyl ketone
2-Heptanone
MAK
甲基戊基酮
2-庚酮
CAS Number
110-43-0
EC Number
203-767-1
MDL Number
MFCD00009513
Beilstein Number
1699063
Merck Index
144663
PubChem SID
24901131
24845299
162039427
24847561
24878242
PubChem CID
8051
CHEBI ID
5672
CHEMBL
18893
Chemspider ID
7760
FEMA ID
2544
KEGG ID
C08380
Unique Ingredient Identifier
89VVP1B008
Wikipedia Title
2-Heptanone
Council of Europe Number
136
Flavis Number
7.002

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.64345  H Acceptors
H Donor LogD (pH = 5.5) 2.1405218 
LogD (pH = 7.4) 2.1405218  Log P 2.1405218 
Molar Refractivity 34.6247 cm3 Polarizability 13.697401 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
0.4% by wt in water expand Show data source
Apperance
Clear liquid expand Show data source
Melting Point
-35 °C(lit.) expand Show data source
-35.5 °C (-31.9 °F) expand Show data source
-35.5 °C expand Show data source
-35.5°C expand Show data source
-35°C expand Show data source
Boiling Point
149-150 °C(lit.) expand Show data source
149-150°C expand Show data source
151 °C expand Show data source
151.5 °C (304.7 °F) at 760 mmHg expand Show data source
151.5°C expand Show data source
Flash Point
105.8 °F expand Show data source
39 °C expand Show data source
41 °C expand Show data source
47°C expand Show data source
47°C(116°F) expand Show data source
Auto Ignition Point
393 °C (740 °F) expand Show data source
393 °C expand Show data source
739 °F expand Show data source
Density
0.8 g/mL expand Show data source
0.817 at 20 °C/20 °C (water = 1) expand Show data source
0.817 g/ml expand Show data source
0.82 g/mL at 25 °C(lit.) expand Show data source
0.820 expand Show data source
Refractive Index
1.4090 expand Show data source
n20/D 1.408(lit.) expand Show data source
n20/D 1.409 expand Show data source
Vapor Pressure
1.6 mm Hg at 25 °C expand Show data source
2.14 mmHg ( 20 °C) expand Show data source
Vapor Density
3.9 (air = 1) expand Show data source
3.94 (vs air) expand Show data source
Organoleptic
banana; cinnamon; spicy; fruity expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
MJ5075000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1110 expand Show data source
UN1110 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
3 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
10-20/22 expand Show data source
R:10-20/22 expand Show data source
Safety Statements
24/25 expand Show data source
S:24/25 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
127 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Explode Limits
1.11 %, 65 °F expand Show data source
7.9 %, 121 °F expand Show data source
GHS Hazard statements
H226-H302-H332 expand Show data source
GHS Precautionary statements
P210-P241-P261-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 1110 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
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥99.8% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI 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
CH3(CH2)4COCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02151241 external link
1 ml = approx. 0.82 g
MP Biomedicals - 05203988 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W254401 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
8, 20 kg in poly drum
Sigma Aldrich - 123366 external link
Features and Benefits
Ketone used in aldol condensations and the Wittig reaction.
Packaging
1 L in glass bottle
Sigma Aldrich - 537683 external link
Packaging
1, 4 L in glass bottle
100 mL in glass bottle
20 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

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