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2153-28-8 molecular structure
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2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate

ChemBase ID: 146115
Molecular Formular: C14H24O2
Molecular Mass: 224.33916
Monoisotopic Mass: 224.17763001
SMILES and InChIs

SMILES:
CCCC(=O)OC(C)(C)C1CCC(=CC1)C
Canonical SMILES:
CCCC(=O)OC(C1CCC(=CC1)C)(C)C
InChI:
InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3
InChIKey:
LWKWNIYBQLKBMQ-UHFFFAOYSA-N

Cite this record

CBID:146115 http://www.chembase.cn/molecule-146115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
IUPAC Traditional name
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate
Synonyms
Terpinyl butyrate, mixture of isomers
CAS Number
2153-28-8
EC Number
218-445-6
MDL Number
MFCD00083087
PubChem SID
162240314
24901448
PubChem CID
578423
FEMA ID
3049
Council of Europe Number
278
Flavis Number
9.052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W304905 external link Add to cart Please log in.
Data Source Data ID
PubChem 578423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7605274  LogD (pH = 7.4) 3.7605274 
Log P 3.7605274  Molar Refractivity 66.8413 cm3
Polarizability 26.312052 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
244 °C(lit.) expand Show data source
Density
0.938 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4650(lit.) expand Show data source
Optical Rotation
[α]20/D -9.0°, neat expand Show data source
Organoleptic
apple expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C14H24O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W304905 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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