Tri-iso-octyl trimellitate

CAT: 0286-T25580-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0286-T25580-01Size:100 g

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CAS Number

27251-75-8

Pictogram

07 - Irritant

UDF Signal Word

Warning

MDL Number

MFCD00072289

Hazard Statement

H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.

DOT Name

Not D.O.T.-Regulated

Precautions

P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Triisooctyl trimellitate

CAS Number	27251-75-8
PubChem CID	21871905
IUPAC Name	tris(6-methylheptyl) benzene-1,2,4-tricarboxylate
Molecular Formula	C33H54O6
Molecular Weight	546.8
XLogP	10.9
Topological Polar Surface Area	78.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	24
Heavy Atom Count	39
Formal Charge	0
Complexity	671

SMILES

CC(C)CCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCC(C)C)C(=O)OCCCCCC(C)C

InChI

InChI=1S/C33H54O6/c1-25(2)16-10-7-13-21-37-31(34)28-19-20-29(32(35)38-22-14-8-11-17-26(3)4)30(24-28)33(36)39-23-15-9-12-18-27(5)6/h19-20,24-27H,7-18,21-23H2,1-6H3

InChIKey

WDRCVXGINNJWPH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 27251-75-8

CID: 21871905

Formula: C33H54O6

MW: 546.8

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	546.8
XLogP3	10.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	24
Exact Mass	546.39203944
Monoisotopic Mass	546.39203944
Topological Polar Surface Area	78.9 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	671
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Tri-iso-octyl trimellitate

Chemical Information

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