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141-11-7 molecular structure
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3,7-dimethyloct-7-en-1-yl acetate

ChemBase ID: 111192
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
CC(CCCC(=C)C)CCOC(=O)C
Canonical SMILES:
CC(CCOC(=O)C)CCCC(=C)C
InChI:
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3
InChIKey:
WNXJCQNXNOOMDJ-UHFFFAOYSA-N

Cite this record

CBID:111192 http://www.chembase.cn/molecule-111192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyloct-7-en-1-yl acetate
IUPAC Traditional name
3,7-dimethyloct-7-en-1-yl acetate
Synonyms
RHODINYL ACETATE
Rhodinyl acetate
乙酸玫瑰酯
CAS Number
141-11-7
EC Number
205-458-7
MDL Number
MFCD00048218
PubChem SID
162097027
24901431
PubChem CID
8833
FEMA ID
2981
Council of Europe Number
223c
Flavis Number
9.033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8833 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2511144  LogD (pH = 7.4) 3.2511144 
Log P 3.2511144  Molar Refractivity 58.5651 cm3
Polarizability 23.35703 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
237 °C(lit.) expand Show data source
Flash Point
114.8 °F expand Show data source
46 °C expand Show data source
Density
0.896 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4540(lit.) expand Show data source
Organoleptic
berry; honey; floral expand Show data source
RTECS
RH3425000 expand Show data source
UN Number
1993 expand Show data source
MSDS Link
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
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16-26-36 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
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 1993 3/PG 3 expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H22O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05218114 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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