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7549-37-3 molecular structure
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1,1-dimethoxy-3,7-dimethylocta-2,6-diene

ChemBase ID: 90441
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
O(C(/C=C(/CCC=C(C)C)\C)OC)C
Canonical SMILES:
COC(/C=C(/CCC=C(C)C)\C)OC
InChI:
InChI=1S/C12H22O2/c1-10(2)7-6-8-11(3)9-12(13-4)14-5/h7,9,12H,6,8H2,1-5H3
InChIKey:
ZSKAJFSSXURRGL-UHFFFAOYSA-N

Cite this record

CBID:90441 http://www.chembase.cn/molecule-90441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-dimethoxy-3,7-dimethylocta-2,6-diene
IUPAC Traditional name
1,1-dimethoxy-3,7-dimethylocta-2,6-diene
Synonyms
Citral dimethyl acetal
CITRAL DIMETHYLACETAL
3,7-Dimethyl-2,6-octadienal dimethyl acetal
Citral dimethyl acetal
1,1-二甲氧基-3,7-二甲基-2,6-辛二烯
柠檬醛二甲基乙缩醛
CAS Number
7549-37-3
EC Number
231-434-0
MDL Number
MFCD00008909
PubChem SID
24900991
24858142
162077249
PubChem CID
5352435
FEMA ID
2305
Council of Europe Number
39
Flavis Number
6.005

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4244123  LogD (pH = 7.4) 3.4244123 
Log P 3.4244123  Molar Refractivity 61.7144 cm3
Polarizability 23.74199 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
105-106 °C/10 mmHg(lit.) expand Show data source
105-106°C/10mm expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
0.89 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.454(lit.) expand Show data source
Vapor Pressure
9 mmHg ( 102.7 °C) expand Show data source
Vapor Density
6.8 (vs air) expand Show data source
Organoleptic
lemon expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
RG5330000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
43 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 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
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥90% expand Show data source
95% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Description
mixture of cis and trans expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2C(CH3)=CHCH(OCH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05209122 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 303755 external link
Packaging
250 mL in glass bottle
Sigma Aldrich - W230502 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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