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42436-07-7 molecular structure
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hex-3-en-1-yl 2-phenylacetate

ChemBase ID: 110704
Molecular Formular: C14H18O2
Molecular Mass: 218.29152
Monoisotopic Mass: 218.13067982
SMILES and InChIs

SMILES:
CC/C=C/CCOC(=O)Cc1ccccc1
Canonical SMILES:
CC/C=C/CCOC(=O)Cc1ccccc1
InChI:
InChI=1S/C14H18O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h3-7,9-10H,2,8,11-12H2,1H3
InChIKey:
FJKFIIYSBXHBCT-UHFFFAOYSA-N

Cite this record

CBID:110704 http://www.chembase.cn/molecule-110704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hex-3-en-1-yl 2-phenylacetate
IUPAC Traditional name
hex-3-en-1-yl 2-phenylacetate
Synonyms
cis-3-HEXENYLPHENYLACETATE
CAS Number
42436-07-7
PubChem SID
162096992
PubChem CID
5352902

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05215982 external link Add to cart Please log in.
Data Source Data ID
PubChem 5352902 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.608003  LogD (pH = 7.4) 3.608003 
Log P 3.608003  Molar Refractivity 66.3269 cm3
Polarizability 25.594038 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05215982 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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