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2705-87-5 molecular structure
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prop-2-en-1-yl 3-cyclohexylpropanoate

ChemBase ID: 107658
Molecular Formular: C12H20O2
Molecular Mass: 196.286
Monoisotopic Mass: 196.14632988
SMILES and InChIs

SMILES:
C=CCOC(=O)CCC1CCCCC1
Canonical SMILES:
C=CCOC(=O)CCC1CCCCC1
InChI:
InChI=1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2
InChIKey:
TWXUTZNBHUWMKJ-UHFFFAOYSA-N

Cite this record

CBID:107658 http://www.chembase.cn/molecule-107658.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 3-cyclohexylpropanoate
IUPAC Traditional name
allyl cyclohexylpropionate
Synonyms
ALLYLCYCLOHEXYL PROPIONATE
2-Propenyl 3-cyclohexylpropanoate
Allyl 3-cyclohexylpropionate
Cyclohexanepropanoic acid 2-propen-1-yl ester
Cyclohexanepropionic acid allyl ester
Allyl cyclohexanepropionate
Allyl 3-cyclohexylpropanoate
环己烷丙酸烯丙酯
CAS Number
2705-87-5
EC Number
220-292-5
MDL Number
MFCD00059557
PubChem SID
162093992
24900803
PubChem CID
17617
FEMA ID
2026
Council of Europe Number
2223
Flavis Number
9.498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17617 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4004705  LogD (pH = 7.4) 3.4004705 
Log P 3.4004705  Molar Refractivity 56.9538 cm3
Polarizability 22.62521 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
91 °C/1 mmHg(lit.) expand Show data source
Flash Point
108 °C expand Show data source
226.4 °F expand Show data source
Density
0.948 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.46(lit.) expand Show data source
Organoleptic
waxy; pineapple; sweet; sweet expand Show data source
RTECS
GV6735000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
Risk Statements
20/21/22 expand Show data source
R:22 expand Show data source
Safety Statements
36/37/39-45 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 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
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
≥98% expand Show data source
95+% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H11CH2CH2CO2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204514 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W202606 external link
Packaging
1 kg in glass bottle
5 kg in poly drum
Packaged in glass bottles
1 sample in glass bottle
10 kg in comp drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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