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6415-59-4 molecular structure
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3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one

ChemBase ID: 105696
Molecular Formular: C12H18O2
Molecular Mass: 194.27012
Monoisotopic Mass: 194.13067982
SMILES and InChIs

SMILES:
CCCCC1OC(=O)C2=CCCCC12
Canonical SMILES:
CCCCC1OC(=O)C2=CCCCC12
InChI:
InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
InChIKey:
UPJFTVFLSIQQAV-UHFFFAOYSA-N

Cite this record

CBID:105696 http://www.chembase.cn/molecule-105696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one
IUPAC Traditional name
3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Synonyms
3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
SEDANOLIDE
CAS Number
6415-59-4
PubChem SID
162092375
PubChem CID
5018391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02193780 external link Add to cart Please log in.
Data Source Data ID
PubChem 5018391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3948777  LogD (pH = 7.4) 3.3948777 
Log P 3.3948777  Molar Refractivity 55.7747 cm3
Polarizability 21.895538 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02193780 external link
From Celery Seed Oil
Induces the glutathione S-transferase enzyme system and inhibits chemically induced carcinogenesis.

REFERENCES

REFERENCES

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  • • Zheng, G-q., et al., Nutr. Cancer , 19 : 77-86, (1993).
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PATENTS

PATENTS

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INTERNET

INTERNET

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