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Chemical ID: 6462628

Chemical ID:

6462628

Name [?]:

(2,5-dimethylphenyl) 2-ethylhexanoate

SMILES [?]:

CCCCC(CC)C(=O)Oc1cc(ccc1C)C

InChi [?]:

InChI=1/C16H24O2/c1-5-7-8-14(6-2)16(17)18-15-11-12(3)9-10-13(15)4/h9-11,14H,5-8H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,7,18,17,2,6,3,4,14,15,12,13,16,5,11,8,9,10/rA:18cCCCCCCCCOOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s13;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₄O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	10.739
Area:	474.803
Solvation:	-1.13109
Coulombic:	-21.4724

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	248.361
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.29
LogP (Chemaxon):	5.26

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value