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13341-72-5 molecular structure
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3,6-dimethyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-2-one

ChemBase ID: 146782
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
CC1CC=C2C(C(=O)OC2C1)C
Canonical SMILES:
CC1CC=C2C(C1)OC(=O)C2C
InChI:
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h4,6-7,9H,3,5H2,1-2H3
InChIKey:
NOSVNHVKMHWUAI-UHFFFAOYSA-N

Cite this record

CBID:146782 http://www.chembase.cn/molecule-146782.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,6-dimethyl-2,3,5,6,7,7a-hexahydro-1-benzofuran-2-one
IUPAC Traditional name
3,6-dimethyl-5,6,7,7a-tetrahydro-3H-1-benzofuran-2-one
Synonyms
Menthalactone
薄荷内酯
CAS Number
13341-72-5
EC Number
236-390-6
MDL Number
MFCD00209516
PubChem SID
162240974
24901875
PubChem CID
59824267
FEMA ID
3764
Flavis Number
10.036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W376418 external link Add to cart Please log in.
Data Source Data ID
PubChem 59824267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.936844  LogD (pH = 7.4) 1.936844 
Log P 1.936844  Molar Refractivity 46.4174 cm3
Polarizability 18.214201 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
87-89 °C/25 mmHg(lit.) expand Show data source
Flash Point
176 °F expand Show data source
80 °C expand Show data source
Density
1.058 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5(lit.) expand Show data source
Optical Rotation
[α]20/D -35°, neat expand Show data source
Organoleptic
cherry; creamy; minty; sweet expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Purity
≥99% expand Show data source
Grade
Halal expand Show data source
Empirical Formula (Hill Notation)
C10H14O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W376418 external link
Biochem/physiol Actions
Odor at 10%
Taste at 20 ppm
Other Notes
Natural occurrence: Peppermint and penny royal oil, Mentha arvensis.
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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