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623-17-6 molecular structure
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furan-2-ylmethyl acetate

ChemBase ID: 90529
Molecular Formular: C7H8O3
Molecular Mass: 140.13662
Monoisotopic Mass: 140.04734412
SMILES and InChIs

SMILES:
o1cccc1COC(=O)C
Canonical SMILES:
CC(=O)OCc1ccco1
InChI:
InChI=1S/C7H8O3/c1-6(8)10-5-7-3-2-4-9-7/h2-4H,5H2,1H3
InChIKey:
CKOYRRWBOKMNRG-UHFFFAOYSA-N

Cite this record

CBID:90529 http://www.chembase.cn/molecule-90529.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
furan-2-ylmethyl acetate
IUPAC Traditional name
2-furanmethanol, acetate
Synonyms
Furfuryl acetate
Furfuryl acetate
Acetic acid furfuryl ester
2-Acetoxymethylfuran
Furan-2-ylmethyl acetate
乙酸糠酯
CAS Number
623-17-6
EC Number
210-775-9
MDL Number
MFCD00003251
Beilstein Number
116128
PubChem SID
24900971
162077326
24850158
24900970
PubChem CID
12170
FEMA ID
2490
Council of Europe Number
2065c
2065
Flavis Number
13.128

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7072681  LogD (pH = 7.4) 0.7072681 
Log P 0.7072681  Molar Refractivity 34.4163 cm3
Polarizability 13.527917 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)
Apperance
colorless expand Show data source
Boiling Point
175-177 °C(lit.) expand Show data source
175-177°C expand Show data source
175-177°C expand Show data source
Flash Point
150.8 °F expand Show data source
65°C expand Show data source
65°C(149°F) expand Show data source
66 °C expand Show data source
Density
1.118 expand Show data source
1.118 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.462(lit.) expand Show data source
Organoleptic
banana expand Show data source
banana; fruity expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
LU9120000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C7H8O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W249009 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in comp drum
Sigma Aldrich - 166200 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W249017 external link
Packaging
1 sample in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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