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125-12-2 molecular structure
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1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate

ChemBase ID: 109735
Molecular Formular: C12H20O2
Molecular Mass: 196.286
Monoisotopic Mass: 196.14632988
SMILES and InChIs

SMILES:
CC(=O)OC1CC2CCC1(C)C2(C)C
Canonical SMILES:
CC(=O)OC1CC2C(C1(C)CC2)(C)C
InChI:
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3
InChIKey:
KGEKLUUHTZCSIP-UHFFFAOYSA-N

Cite this record

CBID:109735 http://www.chembase.cn/molecule-109735.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
IUPAC Traditional name
pichtosin
bornyl acetate
Synonyms
Acetic acid isobornyl ester
Isobornyl acetate
BORNYL ACETATE (ISO)
L-(-)-Bornyl acetate
(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate
乙酸异冰片酯
L-(-)-乙酸龙脑酯
CAS Number
125-12-2
5655-61-8
EC Number
204-727-6
227-101-4
MDL Number
MFCD00135942
MFCD00135943
Beilstein Number
2502036
3197572
Merck Index
141339
PubChem SID
162089239
PubChem CID
6448

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4305832  LogD (pH = 7.4) 2.4305832 
Log P 2.4305832  Molar Refractivity 54.4658 cm3
Polarizability 22.13721 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
220-224°C expand Show data source
223-224°C expand Show data source
Flash Point
84°C(184°F) expand Show data source
89°C(192°F) expand Show data source
Density
0.980 expand Show data source
0.990 expand Show data source
Refractive Index
1.4630 expand Show data source
1.4650 expand Show data source
RTECS
NP7350000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:36/37/38 expand Show data source
Safety Statements
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Purity
94% expand Show data source
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212377 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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