2,2,4-Trimethyl-1-pentanol

HCID 31258CAS 123-44-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)CC(C)(C)CO
InChIKey
CWPPDTVYIJETDF-UHFFFAOYSA-N
Molecular formula
C8H18O
Average molar mass
130.23 g/mol
Monoisotopic mass
130.1357652

Names & identifiers

Preferred name
2,2,4-Trimethyl-1-pentanol
IUPAC
2,2,4-trimethylpentan-1-ol
English name
2.2.4-TRIMETHYL-1-PENTANOL
Molecular formula
C8H18O
Molecular weight
130.23

Names & synonyms

2,2,4-TRIMETHYL-1-PENTANOL2,2,4-Trimethylpentan-1-ol123-44-41-Pentanol, 2,2,4-trimethyl-2,2,4-TrimethylpentanolDIISOPROPYL METHYL CARBINOLNSC 35410EINECS 204-628-8IX60R7GK8RBRN 1697386AI3-26041NSC-35410
Show more names
2,2,4-trimethyl-1-pentano2,2,4-Trimethylpentane-1-ol
DTXSID60731584-01-00-01795 (Beilstein Handbook Reference)2,2,4TrimethylpentanolRefChem:4407202,2,4Trimethylpentan1ol1Pentanol, 2,2,4trimethylDTXCID10337931331-40-4

Database identifiers

CAS
123-44-4
PubChem CID
31258
DTXSID
DTXSID6073158
UNII
IX60R7GK8R
EC Number
204-628-8
Nikkaji
J49.949H

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
20.2 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
9

Experimental & physicochemical properties

SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
Vapor Pressure0.49 [mmHg]
Physical DescriptionLiquid; [Aldrich MSDS]

Physicochemical properties

Melting point
-70 °C · -70°C
Boiling point
165 °C · 165°C
Density
0.834 · 0.8340
refractive index
1.428 · 1.4280
pka
15.17 · 15.17±0.10(Predicted)
Henry's Law Constant
5.6 · 5.6×10-1 mol/(m3Pa) at 25℃, Yaws et al. (1997)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazards Summary · 1 item

A moderate skin and eye irritant; Causes somnolence in dermal lethal-dose studies of rabbits; Causes ptosis, somnolence, and ataxia in oral lethal-dose studies of rats; [RTECS] An irritant; May cause allergic reactions in sensitive individuals; Harmful by ingestion; [Aldrich MSDS] See 1-Pentanol.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302
Precautionary statements
P264-P270-P301+P312-P330-P501

Chemistry & industry

Uses & manufacturing

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Applications

Uses2,2,4-Trimethyl-1-pentanol is an aliphatic alcohol producing a fruity odor and used in the food industry as an additive.

Upstream & downstream products

Suppliers9 total

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
BOC Sciences16314854226 · [email protected]

Related reactions

2 records
New reaction record

Linked notes

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