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4430-31-3 molecular structure
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octahydro-2H-1-benzopyran-2-one

ChemBase ID: 137085
Molecular Formular: C9H14O2
Molecular Mass: 154.20626
Monoisotopic Mass: 154.09937969
SMILES and InChIs

SMILES:
C1CCC2C(C1)CCC(=O)O2
Canonical SMILES:
O=C1CCC2C(O1)CCCC2
InChI:
InChI=1S/C9H14O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-8H,1-6H2
InChIKey:
MSFLYJIWLHSQLG-UHFFFAOYSA-N

Cite this record

CBID:137085 http://www.chembase.cn/molecule-137085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
octahydro-2H-1-benzopyran-2-one
IUPAC Traditional name
octahydro-1-benzopyran-2-one
Synonyms
Bicyclononalactone
Octahydrocoumarin
双环壬内酯
八氢香豆素
CAS Number
4430-31-3
EC Number
224-623-4
MDL Number
MFCD00221714
PubChem SID
162231350
PubChem CID
20487
FEMA ID
3791
Flavis Number
13.161

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W379107 external link Add to cart Please log in.
Data Source Data ID
PubChem 20487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.879033  LogD (pH = 7.4) 1.879033 
Log P 1.879033  Molar Refractivity 41.1223 cm3
Polarizability 16.619864 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
145 °C/16 mmHg(lit.) expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
Density
1.092 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.492(lit.) expand Show data source
Organoleptic
caramel; coconut; creamy; floral expand Show data source
RTECS
GN8261500 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Purity
≥98% (mixture of cis and trans) expand Show data source
Empirical Formula (Hill Notation)
C9H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W379107 external link
Biochem/physiol Actions
Odor at 1.0%
Taste at 100 ppm

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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