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26839-52-1 molecular structure
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(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one

ChemBase ID: 139229
Molecular Formular: C15H22O
Molecular Mass: 218.33458
Monoisotopic Mass: 218.16706532
SMILES and InChIs

SMILES:
CC1(CC(=O)C=C2[C@]31CC[C@H](C3)C2(C)C)C
Canonical SMILES:
O=C1C=C2C(C)(C)[C@H]3C[C@@]2(C(C1)(C)C)CC3
InChI:
InChI=1S/C15H22O/c1-13(2)9-11(16)7-12-14(3,4)10-5-6-15(12,13)8-10/h7,10H,5-6,8-9H2,1-4H3/t10-,15-/m0/s1
InChIKey:
LGSKOQUJWNADCQ-BONVTDFDSA-N

Cite this record

CBID:139229 http://www.chembase.cn/molecule-139229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one
IUPAC Traditional name
(1R,8S)-2,2,7,7-tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one
Synonyms
(1R)-2,2,7,7-Tetramethyltricyclo[6.2.1.01,6]undec-5-en-4-one
(-)-Isolongifolen-9-one
(1R)-2,2,7,7-四甲基三环[6.2.1.01,6]十一-5-烯-4-酮
(-)-异长叶烯-9-酮
CAS Number
26839-52-1
MDL Number
MFCD00270137
Beilstein Number
2213328
PubChem SID
24881068
162233477
PubChem CID
14286857

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
58926 external link Add to cart Please log in.
Data Source Data ID
PubChem 14286857 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2947137  LogD (pH = 7.4) 3.2947137 
Log P 3.2947137  Molar Refractivity 66.239 cm3
Polarizability 26.014004 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
34-37 °C expand Show data source
Boiling Point
143-144 °C/4.5 mmHg(lit.) expand Show data source
Optical Rotation
[α]20/D -205±10°, c = 1% in ethanol 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.5% (sum of enantiomers, GC) expand Show data source
Empirical Formula (Hill Notation)
C15H22O expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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