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17598-02-6

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Basic Information
CAS No.: 17598-02-6
Name: 7-METHOXY-2,2-DIMETHYL-3-CHROMENE
Article Data: 33
Molecular Structure:
Molecular Structure of 17598-02-6 (7-METHOXY-2,2-DIMETHYL-3-CHROMENE)
Formula: C12H14 O2
Molecular Weight: 190.242
Synonyms: 6-Demethoxyageratochromene;7-Methoxy-2,2-dimethylchromene; Demethoxyageratochromene; NSC 318791; Precocene1; Precocene I
Density: 1.039g/cm3
Boiling Point: 292.7°Cat760mmHg
Flash Point: 105.1°C
Hazard Symbols: Xn,N
Risk Codes: 22-51/53
Safety: Questionable carcinogen with experimental carcinogenic data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
PSA: 18.46000
LogP: 2.87940
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Chemistry

Molecular Formula: C12H14O2
Molar mass: 190.24 g/mol
EINECS: 241-566-0
Density: 1.039 g/cm3
Flash Point: 105.1 °C
Index of Refraction: 1.519
Boiling Point: 292.7 °C at 760 mmHg
Vapour Pressure: 0.00315 mmHg at 25°C
Structure of 6-Demethoxyageratochromene (17598-02-6):

XLogP3-AA: 3.3
H-Bond Donor: 0
H-Bond Acceptor: 2
Systematic Name: 7-Methoxy-2,2-dimethyl-chromene 
SMILES: O(c2ccc\1c(OC(/C=C/1)(C)C)c2)C 
InChI: InChI=1/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 
InChIKey: CPTJXGLQLVPIGP-UHFFFAOYAS 
Std. InChI: InChI=1S/C12H14O2/c1-12(2)7-6-9-4-5-10(13-3)8-11(9)14-12/h4-8H,1-3H3 
Std. InChIKey: CPTJXGLQLVPIGP-UHFFFAOYSA-N

Safety Profile

Questionable carcinogen with experimental carcinogenic data reported. When heated to decomposition it emits acrid smoke and irritating vapors.
 

WGK Germany: 3
RTECS: DJ2529000

Specification

 6-Demethoxyageratochromene (17598-02-6) also can be called Precocene I ; 7-Methoxy-2,2-dimethylchromene ; 2,2-Dimethyl-2H-chromen-7-yl methyl ether ; 7-Methoxy-2,2-dimethyl-2H-1-benzopyran ;and ; 7-Methoxy-2,2-dimethyl-2H-chromen .