3,5,5-Trimethylhexyl acetate

CAT: 0286-T28085Size: 100 gDry Ice: NoHazardous: No

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CAT#:0286-T28085Size:100 g

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CAS Number

58430-94-7

Pictogram

07 - Irritant

UDF Signal Word

Warning

MDL Number

MFCD00026336

Hazard Statement

H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious 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

3,5,5-Trimethylhexyl acetate

Isononyl acetate appears as a clear colorless liquid with a sweet ester odor. Less dense than water. Vapors heavier than air. Eye contact may cause irritation. Frequent or prolonged skin contact may cause irritation and dermatitis. Vapors irritate the eyes and respiratory tract and may cause headaches and dizziness. Vapors are anesthetic and may have other central nervous system effects. Vapors may also cause liver and kidney disorder. Ingestion of the liquid into the respiratory system may cause bronchopneumonia or pulmonary edema.

CAS Number	58430-94-7
PubChem CID	42745
IUPAC Name	3,5,5-trimethylhexyl acetate
Molecular Formula	C11H22O2
Molecular Weight	186.29
XLogP	3.5
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	13
Formal Charge	0
Complexity	156

SMILES

CC(CCOC(=O)C)CC(C)(C)C

InChI

InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3

InChIKey

DGKXDLCVQSQVBC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58430-94-7

CID: 42745

Formula: C11H22O2

MW: 186.29

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	186.29
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	186.161979940
Monoisotopic Mass	186.161979940
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	156
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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sc-471841	3,5,5-Trimethylhexyl Acetate
OR6741-01	3,5-Dibromophenyl acetate
OR1088095-01	3,5-dimethoxyphenyl acetate
PC301027-01	3,5-Difluorophenyl acetate
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504829	5-CHOLESTEN-3β-OL ACETATE
504216	5β-PREGNAN-3α-OL ACETATE
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3,5,5-Trimethylhexyl acetate

Chemical Information

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