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94-09-7 molecular structure
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1,1,3-trimethyl-1H,1aH,3aH-cyclopropa[a]naphthalene

ChemBase ID: 69811
Molecular Formular: C14H16
Molecular Mass: 184.27684
Monoisotopic Mass: 184.12520051
SMILES and InChIs

SMILES:
C12C=C(C3C(=C1C2(C)C)C=CC=C3)C
Canonical SMILES:
CC1=CC2C(=C3C1C=CC=C3)C2(C)C
InChI:
InChI=1S/C14H16/c1-9-8-12-13(14(12,2)3)11-7-5-4-6-10(9)11/h4-8,10,12H,1-3H3
InChIKey:
XWHGNPZNXHDISW-UHFFFAOYSA-N

Cite this record

CBID:69811 http://www.chembase.cn/molecule-69811.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,3-trimethyl-1H,1aH,3aH-cyclopropa[a]naphthalene
IUPAC Traditional name
1,1,3-trimethyl-1aH,3aH-cyclopropa[a]naphthalene
Synonyms
Benzocaine
CAS Number
94-09-7
PubChem SID
162035536
PubChem CID
56965744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
075318 external link Add to cart Please log in.
Data Source Data ID
PubChem 56965744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6280305  LogD (pH = 7.4) 2.6280305 
Log P 2.6280305  Molar Refractivity 64.0359 cm3
Polarizability 23.448837 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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