Home > Compound List > Compound details
7493-69-8 molecular structure
click picture or here to close

prop-2-en-1-yl 2-ethylbutanoate

ChemBase ID: 146163
Molecular Formular: C9H16O2
Molecular Mass: 156.22214
Monoisotopic Mass: 156.11502975
SMILES and InChIs

SMILES:
CCC(CC)C(=O)OCC=C
Canonical SMILES:
CCC(C(=O)OCC=C)CC
InChI:
InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
InChIKey:
NBKXNUWCFMZFMM-UHFFFAOYSA-N

Cite this record

CBID:146163 http://www.chembase.cn/molecule-146163.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-en-1-yl 2-ethylbutanoate
IUPAC Traditional name
prop-2-en-1-yl 2-ethylbutanoate
Synonyms
Allyl 2-ethylbutyrate
2-乙基丁酸烯丙酯
CAS Number
7493-69-8
EC Number
231-332-6
MDL Number
MFCD00036523
PubChem SID
162240362
24900805
PubChem CID
61408
FEMA ID
2029
Council of Europe Number
281
Flavis Number
9.41

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W202908 external link Add to cart Please log in.
Data Source Data ID
PubChem 61408 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7864575  LogD (pH = 7.4) 2.7864575 
Log P 2.7864575  Molar Refractivity 44.9789 cm3
Polarizability 17.827818 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
165-167 °C(lit.) expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Density
0.88 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.422(lit.) expand Show data source
Organoleptic
oily; fruity; ethereal expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
16-29-33 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 3272 3/PG 3 expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥98% expand Show data source
Linear Formula
(C2H5)2CHCO2CH2CH=CH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W202908 external link
Packaging
Packaged in glass bottles

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle