3,5,5-Trimethylhexanoic acid
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3,5,5-Trimethylhexanoic acid
structure -
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CAS No:
3302-10-1
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Formula:
C9H18O2
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Chemical Name:
3,5,5-Trimethylhexanoic acid
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Synonyms:
Hexanoic acid,3,5,5-trimethyl-;3,5,5-Trimethylhexanoic acid;3,5,5-Trimethyl-n-hexanoic acid;3,5,5-Trimethylcaproic acid;Kyowanoic N;NSC 52185
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CAS No:
3,5,5-Trimethylhexanoic acid Basic Attributes
158.238
158.24
221-975-0
AW943Q219O
52185
DTXSID6029254
Characteristics
37.30000
2.88
Liquid
0.9±0.1 g/cm3
-70°C
80-85 °C @ Press: 3 Torr
109.4±9.8 °C
1.438
Safety Information
III
8
3265
R36/37/38
S24/25
Xi: Irritant;
Stable. Incompatible with reactive metals, strong oxidizing agents.
P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P337+P313, P362, P501
H302
|Danger|H302 (99.37%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 797 companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3,5,5-Trimethylhexanoic acid Use and Manufacturing
Corrosion inhibitors and anti-scaling agents
10,000,000 - 50,000,000 lb
All other basic organic chemical manufacturing|Hexanoic acid, 3,5,5-trimethyl-: ACTIVE
Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Computed Properties
Molecular Weight:158.24
XLogP3:2.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:4
Exact Mass:158.130679813
Monoisotopic Mass:158.130679813
Topological Polar Surface Area:37.3
Heavy Atom Count:11
Complexity:133
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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