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110-93-0 molecular structure
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6-methylhept-5-en-2-one

ChemBase ID: 108784
Molecular Formular: C8H14O
Molecular Mass: 126.19616
Monoisotopic Mass: 126.10446507
SMILES and InChIs

SMILES:
CC(=O)CCC=C(C)C
Canonical SMILES:
CC(=O)CCC=C(C)C
InChI:
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
InChIKey:
UHEPJGULSIKKTP-UHFFFAOYSA-N

Cite this record

CBID:108784 http://www.chembase.cn/molecule-108784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylhept-5-en-2-one
IUPAC Traditional name
6-methyl-5-hepten-2-one
Synonyms
6-Methyl-5-hepten-2-one
2-METHYL-2-HEPTEN-6-ONE
6-methylhept-5-en-2-one
6-Methyl-5-hepten-2-one
6-甲基-5-庚烯-2-酮
CAS Number
110-93-0
EC Number
203-816-7
MDL Number
MFCD00008905
Beilstein Number
1741705
PubChem SID
24901275
162095648
24896956
24901276
24885149
PubChem CID
9862
FEMA ID
2707
Council of Europe Number
149c
149
Flavis Number
7.015

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.598764  H Acceptors
H Donor LogD (pH = 5.5) 2.0219612 
LogD (pH = 7.4) 2.0219612  Log P 2.0219612 
Molar Refractivity 40.0233 cm3 Polarizability 15.305483 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)
Melting Point
-67 - -65°C expand Show data source
-67°C expand Show data source
Boiling Point
172-174°C expand Show data source
73 °C/18 mmHg(lit.) expand Show data source
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
56°C(133°F) expand Show data source
Density
0.855 expand Show data source
0.855 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4390 expand Show data source
n20/D 1.439 expand Show data source
n20/D 1.439(lit.) expand Show data source
Hydrophobicity(logP)
1.823 expand Show data source
Organoleptic
oily; herbaceous; green expand Show data source
RTECS
MJ9700000 expand Show data source
UN Number
1224 expand Show data source
UN1224 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
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1224 3/PG 3 expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96.0% (GC) expand Show data source
≥98% expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2COCH3 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05208706 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M48805 external link
Packaging
5, 100 mL in glass bottle
Sigma Aldrich - W270733 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle
Sigma Aldrich - W270709 external link
Packaging
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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