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Reference substances

Reference substances

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General information

Inventory

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Reference substance information

Synonyms
Names:
None available.
Solgad-100
none available
Identifier:
CAS number
64742-95-6
Identifier:
EC number
918-668-5
Identifier:
IUPAC name
1,3,5-trimethylbenzene; 1-ethyl-4-methylbenzene; prop-1-en-2-ylbenzene; propan-2-ylbenzene; propylbenzene
Identifier:
IUPAC name
1,3,5-trimethylbenzene; 1-ethyl-4-methylbenzene; prop-1-en-2-ylbenzene; propan-2-ylbenzene; propylbenzene
Identifier:
IUPAC name
Hydrocarbons C9 aromatics
Identifier:
IUPAC name
Hydrocarbons, C9, Aromatics
Identifier:
other: Molecular formula
This substance is not a single isomer - see remarks. The molecular formula of the major compounds: C9H12.
Identifier:
other: Molecular formula
C9 H12
Identifier:
other: Molecular formula
C9H12
Identifier:
other: Molecular formula
C9H12 (C-9 Aromatics)
Identifier:
other: SMILES notation
CCCC1=CC=CC=C1.CCC1=CC=C(C)C=C1.CC(C)C1=CC=CC=C1.CC(=C)C1=CC=CC=C1.CC1=CC(C)=CC(C)=C1
Identifier:
other: Molecular formula
Complex UVCB
Identifier:
other: SMILES notation
Complex UVCB
Identifier:
other: InChl
Complex UVCB
Identifier:
other: HSPA name
Hydrocarbons, C9, aromatics
Identifier:
other: InChl
InChI=1S/2C9H12.C9H10.2C9H12/c1-7-4-8(2)6-9(3)5-7;2*1-8(2)9-6-4-3-5-7-9;1-3-9-6-4-8(2)5-7-9;1-2-6-9-7-4-3-5-8-9/h4-6H,1-3H3;3-8H,1-2H3;3-7H,1H2,2H3;4-7H,3H2,1-2H3;3-5,7-8H,2,6H2,1H3 AuxInfo=1/0/N:25,26,27,19,23,22,21,20,24;8,9,4,2,6,1,5,7,3;35,36,31,29,33,28,32,34,30;17,18,16,11,15,10,14,13,12;45,44,42,40,41,43,38,39,37/E:(1,2,3)(4,5,6)(7,8,9);(1,2)(4,5)(6,7);2*(4,5)(6,7);(4,5)(7,8)/rA:45CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/rB:s1;d-1;d-2;s3;s4d-5;s3;s7;s7;;s10;d-10;d-11;s12;s13d-14;s12;s16;s13;;s19;d-19;d-20;s21;s22d-23;s21;s20;s24;;s28;d-28;d-29;s30;s31d-32;s30;d34;s34;;s37;d-37;d-38;s39;s40d-41;s37;s43;s44;/rC:1.3337,-.4278,0;1.3337,-1.9678,0;0,.3422,0;0,-2.7377,0;-1.3337,-.4278,0;-1.3337,-1.9678,0;0,1.8822,0;-1.3337,2.6522,0;1.3337,2.6522,0;7.9611,.3414,0;7.9611,-1.1986,0;6.6274,1.1114,0;6.6274,-1.9685,0;5.2937,.3414,0;5.2937,-1.1986,0;6.6274,2.6514,0;7.9611,3.4214,0;6.6274,-3.5014,0;16.1421,.7699,0;16.1421,-.7701,0;14.8083,1.54,0;14.8083,-1.54,0;13.4747,.7699,0;13.4747,-.7701,0;14.8083,3.08,0;17.4758,-1.54,0;12.1411,-1.54,0;1.3337,-9.6614,0;1.3337,-11.2014,0;0,-8.8914,0;0,-11.9713,0;-1.3337,-9.6614,0;-1.3337,-11.2014,0;0,-7.3514,0;-1.3337,-6.5814,0;1.3337,-6.5814,0;7.961,-8.8914,0;7.961,-10.4314,0;6.6273,-8.1214,0;6.6273,-11.2014,0;5.2937,-8.8914,0;5.2937,-10.4314,0;9.2946,-8.1214,0;10.6283,-8.8914,0;11.962,-8.1214,0;
Identifier:
other: SMILES notation
None available - not a single isomer
Identifier:
other: Molecular formula
None available - not a single isomer
Identifier:
other: Molecular formula
None available - not a single isomer - see remarks
Identifier:
other: Molecular formula
None available - not a single isomer - see remarks.
Identifier:
other: Molecular formula
Not applicable (i.e., UVCB substance)
Identifier:
other: SMILES notation
Not applicable (i.e., UVCB substance)
Identifier:
other: InChl
Not applicable (i.e., UVCB substance)
Identifier:
other: Molecular formula
Not applicable, not a single isomer.
Identifier:
other: InChl
Not available
Identifier:
other: Molecular formula
ca C9H12, some variability, some "C8s" and some "C10s"
Identifier:
other: InChl
none available
Identifier:
other: Molecular formula
none available - not a single isomer - see remarks
Identifier:
other: SMILES notation
none available - not a single isomer - see remarks
Identifier:
other: Molecular formula
not applicable
Identifier:
other: SMILES notation
not applicable
Identifier:
other: InChl
not applicable
Identifier:
other: SMILES notation
not applicable for UVCB substances
Identifier:
other: Molecular formula
not applicable, complex petroleum stream
Identifier:
other: SMILES notation
not applicable, complex petroleum stream
Identifier:
other: InChl
not applicable, complex petroleum stream
Hydrocarbons, C9, aromatics

Related substances

Identifiers of related substancesopen allclose all
Identifier:
CAS number
Identity:
64742-95-6
Identifier:
EC number
Identity:
265-199-0

Molecular and structural information

Molecular formula:
None available - not a single isomer - see remarks.
Molecular weight:
ca. 120
SMILES notation:
None available - not a single isomer - see remarks
InChl:
Not applicable.
Structural formula:
Chemical structure