Registration Dossier

Diss Factsheets

Reference substances

Reference substances

Currently viewing:
IUPAC name:
Reaction mass of bis(2-ethylhexyl) hydrogen phosphate and 2-ethylhexyl dihydrogen phosphate and esters of 2-ethylhexan-1-ol with diphosphoric acid

Inventory

EC number:
235-741-0
EC name:
Phosphoric acid, 2-ethylhexyl ester
CAS number:
12645-31-7
CAS number:
12645-31-7
Synonyms
Names:
Phosphoric acid, 2-ethylhexyl ester
Identifier:
CAS number
12645-31-7
Identifier:
IUPAC name
2-Ethylhexyldihydrogenphosphat
Identifier:
IUPAC name
2-ethylhexan-1-ol; phosphoric acid 2-Ethylhexyl dihydrogen phosphate
Identifier:
IUPAC name
2-ethylhexyl dihydrogen phosphate
Identifier:
IUPAC name
Reaction mass of bis(2-ethylhexyl) hydrogen phospate and 2-ethylhexyl dihydrogen phospate
Identifier:
IUPAC name
[(2-ethylhexyl)oxy]phosphonic acid
Identifier:
IUPAC name
[(2-ethylhexyl)oxy]phosphonic acid
Identifier:
other: InChl
InChI=1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11) InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
Identifier:
other: Molecular formula
C24H54O8P2
Identifier:
other: Molecular formula
C6H19O4P / C16H35O4P
Identifier:
other: Molecular formula
C8H19O3P
Identifier:
other: Molecular formula
C8H19O4P
Identifier:
other: Molecular formula
C8H19O4P
Identifier:
other: Molecular formula
C8H19O4P & C16H35O4P
Identifier:
other: SMILES notation
CCCCC(CC)COP(=O)(O)O
Identifier:
other: SMILES notation
CCCCC(CC)COP(O)(O)=O
Identifier:
other: Molecular formula
For monoester: C8H19O4PFor diester: C16H35O4Pfor diphosphoric acid esters: P2O7(H)4-n(C8H17)n where n = 1-4
Identifier:
other: InChl
InChI=1/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)
Identifier:
other: InChl
InChI=1/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11) AuxInfo=1/1/N:11,13,10,12,9,8,6,7,2,4,5,3,1/E:(9,10,11)/rA:13POOOOCCCCCCCC/rB:d1;s1;s1;s1;s3;s6;s7;s8;s9;s10;s7;s12;/rC:8.0672,-1.5172,0;9.6143,-1.4883,0;8.048,-3.0548,0;6.5211,-1.5267,0;8.048,0,0;6.7133,-3.8036,0;5.3785,-3.0356,0;4.0436,-3.8036,0;2.6695,-3.0453,0;1.3347,-3.8133,0;0,-3.0453,0;5.3785,-1.5172,0;4.0436,-.7491,0;
Identifier:
other: InChl
Mono-Ester InChI: 1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11) Di-Ester InChI: 1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) Esters of 2-ethylhexan-1-ol with diphosphoric acid InChl: Not applicable
Identifier:
other: InChl
Mono-Ester InChI: 1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)Di-Ester InChI: 1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)
Identifier:
other: Molecular formula
Mono-Ester: C8H19O4P Di-Ester: C16H35O4P Esters of 2-ethylhexan-1-ol with diphosphoric acid: P2O7(H)4-n(C8H17)n where n = 1-4
Identifier:
other: Molecular formula
Mono-Ester: C8H19O4PDi-Ester: C16H35O4P
Identifier:
other: InChl
Mono-Ester: InChI=1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11) Di-Ester: InChI=1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) Esters of 2-ethylhexan-1-ol with diphosphoric acid: Not assigned, group consisting of multiple constituents.
Identifier:
other: SMILES notation
Mono-Ester: OP(OCC(CC)CCCC)(O)=O Di-Ester: O=P(OCC(CC)CCCC)(O)OCC(CC)CCCC Esters of 2-ethylhexan-1-ol with diphosphoric acid: Not applicable
Identifier:
other: SMILES notation
Mono-Ester: OP(OCC(CC)CCCC)(O)=O Di-Ester: O=P(OCC(CC)CCCC)(O)OCC(CC)CCCC Esters of 2-ethylhexan-1-ol with diphosphoric acid: Not assigned, group consisting of multiple constituents.
Identifier:
other: SMILES notation
Mono-Ester: OP(OCC(CC)CCCC)(O)=ODi-Ester: O=P(OCC(CC)CCCC)(O)OCC(CC)CCCC
Identifier:
other: Molecular formula
Multi-constituent substance: Main component C8H19O3P
Identifier:
other: Molecular formula
Not applicable - multiconstituent substance
Identifier:
other: SMILES notation
OP(OCC(CC)CCCC)(O)=O O=P(OCC(CC)CCCC)(O)OCC(CC)CCCC
Reaction mass of bis(2-ethylhexyl) hydrogen phosphate and 2-ethylhexyl dihydrogen phosphate and esters of 2-ethylhexan-1-ol with diphosphoric acid

Molecular and structural information

Molecular formula:
Mono-Ester: C8H19O4PDi-Ester: C16H35O4PEsters of 2-ethylhexan-1-ol with diphosphoric acid: P2O7(H)4-n(C8H17)n where n = 1-4
Molecular weight:
> 210.21 - < 626.9
SMILES notation:
Mono-Ester: OP(OCC(CC)CCCC)(O)=ODi-Ester: O=P(OCC(CC)CCCC)(O)OCC(CC)CCCCEsters of 2-ethylhexan-1-ol with diphosphoric acid: Not applicable
InChl:
Mono-Ester InChI: 1S/C8H19O4P/c1-3-5-6-8(4-2)7-12-13(9,10)11/h8H,3-7H2,1-2H3,(H2,9,10,11)Di-Ester InChI: 1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18)Esters of 2-ethylhexan-1-ol with diphosphoric acid InChl: Not applicable
Structural formula:
Chemical structure

Related substances