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13678-60-9 molecular structure
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furan-2-ylmethyl 3-methylbutanoate

ChemBase ID: 147571
Molecular Formular: C10H14O3
Molecular Mass: 182.21636
Monoisotopic Mass: 182.09429431
SMILES and InChIs

SMILES:
CC(C)CC(=O)OCc1ccco1
Canonical SMILES:
CC(CC(=O)OCc1ccco1)C
InChI:
InChI=1S/C10H14O3/c1-8(2)6-10(11)13-7-9-4-3-5-12-9/h3-5,8H,6-7H2,1-2H3
InChIKey:
FKGUIBCHHSHJNQ-UHFFFAOYSA-N

Cite this record

CBID:147571 http://www.chembase.cn/molecule-147571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furan-2-ylmethyl 3-methylbutanoate
IUPAC Traditional name
furan-2-ylmethyl 3-methylbutanoate
Synonyms
Furfuryl 3-methylbutanoate
异戊酸糠酯
CAS Number
13678-60-9
EC Number
237-171-8
MDL Number
MFCD00129699
PubChem SID
24901607
162241759
PubChem CID
61658
FEMA ID
3283
Council of Europe Number
10642
Flavis Number
13.057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W328308 external link Add to cart Please log in.
Data Source Data ID
PubChem 61658 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1393917  LogD (pH = 7.4) 2.1393917 
Log P 2.1393917  Molar Refractivity 48.1928 cm3
Polarizability 19.018257 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
97-98 °C/11 mmHg(lit.) expand Show data source
Flash Point
204.8 °F expand Show data source
96 °C expand Show data source
Density
1.018 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.456(lit.) expand Show data source
Organoleptic
berry expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C10H14O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W328308 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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