Home > Compound List > Compound details
106-72-9 molecular structure
click picture or here to close

2,6-dimethylhept-5-enal

ChemBase ID: 90507
Molecular Formular: C9H16O
Molecular Mass: 140.22274
Monoisotopic Mass: 140.12011513
SMILES and InChIs

SMILES:
O=CC(CCC=C(C)C)C
Canonical SMILES:
O=CC(CCC=C(C)C)C
InChI:
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
InChIKey:
YGFGZTXGYTUXBA-UHFFFAOYSA-N

Cite this record

CBID:90507 http://www.chembase.cn/molecule-90507.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylhept-5-enal
IUPAC Traditional name
2,6-dimethylhept-5-en-1-al
Synonyms
2-Formyl-6-methylhept-5-ene
2,6-Dimethylhept-5-enal
Melonal
2,6-Dimethyl-5-heptenal
2,6-DIMETHYL-5-HEPTEN-1-AL
甜瓜醛
2,6-二甲基-5-庚烯醛
CAS Number
106-72-9
EC Number
203-427-2
MDL Number
MFCD00006981
PubChem SID
162077304
24858640
24901040
PubChem CID
61016
FEMA ID
2389
Council of Europe Number
2006
Flavis Number
5.074

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.03191  H Acceptors
H Donor LogD (pH = 5.5) 2.5212743 
LogD (pH = 7.4) 2.5212743  Log P 2.5212743 
Molar Refractivity 44.7223 cm3 Polarizability 17.15133 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)
Apperance
Liquid expand Show data source
Boiling Point
116-124 °C/100 mmHg(lit.) expand Show data source
116-124°C/100mm expand Show data source
116-129°C/100mm expand Show data source
Flash Point
141.8 °F expand Show data source
60°C expand Show data source
60°C(141°F) expand Show data source
61 °C expand Show data source
Density
0.851 g/mL at 25 °C expand Show data source
0.879 expand Show data source
0.879 g/mL at 25 °C expand Show data source
Refractive Index
1.444 expand Show data source
1.4441 expand Show data source
n20/D 1.444(lit.) expand Show data source
Organoleptic
cantaloupe; cucumber; grapefruit; lemon; melon; peach; watermelon; vegetable expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive expand Show data source
RTECS
MJ8797000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1989 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
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 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
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
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
80% expand Show data source
85% expand Show data source
Grade
Halal expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Description
May contain a suitable antioxidant expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2CH(CH3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 307963 external link
Packaging
25 g in glass bottle
Sigma Aldrich - W238902 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in comp drum

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