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72917-31-8 molecular structure
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3-butylidene-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 151086
Molecular Formular: C12H12O2
Molecular Mass: 188.22248
Monoisotopic Mass: 188.08372962
SMILES and InChIs

SMILES:
CCC/C=C\1/c2ccccc2C(=O)O1
Canonical SMILES:
CCC/C=C/1\OC(=O)c2c1cccc2
InChI:
InChI=1S/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3
InChIKey:
WMBOCUXXNSOQHM-UHFFFAOYSA-N

Cite this record

CBID:151086 http://www.chembase.cn/molecule-151086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-butylidene-1,3-dihydro-2-benzofuran-1-one
(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
3-butylidene-2-benzofuran-1-one
Z-butylidenephthalide
(3Z)-3-butylidene-2-benzofuran-1-one
Synonyms
3-Butylidenephthalide
n-Butylidenephthalide, (E)+(Z)
3-Butylidene-1(3H)-isobenzofuranone
Butylidenephthalide
Ligusticum Lactone
NSC 325307
3-Butylidene Phthalide
(Z)-Butylidenephthalide
3-正丁烯基苯酞
亚正丁基苯酞内酯, (E)+(Z)
CAS Number
72917-31-8
551-08-6
EC Number
208-991-3
MDL Number
MFCD00047319
Beilstein Number
5145
PubChem SID
24901649
162245244
PubChem CID
642376
FEMA ID
3333
Council of Europe Number
10083
Flavis Number
10.024

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 3.0239282  Log P 3.0239282 
Molar Refractivity 56.2761 cm3 Polarizability 21.208185 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.0239282 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
Boiling Point
108-109°C/0.1mm expand Show data source
139-142 °C/5 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
132°C(269°F) expand Show data source
235.4 °F expand Show data source
Density
1.103 expand Show data source
1.103 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5770 expand Show data source
n20/D 1.577(lit.) expand Show data source
Organoleptic
herbaceous expand Show data source
RTECS
TI3692500 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301 expand Show data source
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A 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
Purity
≥96% expand Show data source
95% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C12H12O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - W333301 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
Toronto Research Chemicals - B692250 external link
3-Butylidenephthalide is a phthalide derivative useful for control of sensation disorder and olfaction disorder.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fujii, S., et al.: J. Exp. Med., 199, 1607 (2004)
  • • Kaisho, T., et al.: Trends Immunol., 29, 329 (2004)
  • • Yu, Y., et al.: Eur. J. Immunol., 39, 2482 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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