CAS 16325-63-6 2,4,4-Trimethylpentan-1-ol (HCID 85984)

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Basic information

CAS: 16325-63-6
Standard SMILES: CC(CO)CC(C)(C)C
InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N
Molecular formula: C8H18O
Average molar mass: 130.23 g/mol
Monoisotopic mass: 130.13576519

Names & identifiers

Preferred name: 2,4,4-Trimethylpentan-1-ol
IUPAC: 2,4,4-trimethylpentan-1-ol
English name: 2,4,4-Trimethyl-1-pentanol
Molecular formula: C8H18O
Molecular weight: 130.23

Names & synonyms

2,4,4-Trimethylpentan-1-ol2,4,4-Trimethyl-1-pentanol16325-63-61-Pentanol, 2,4,4-trimethyl-EINECS 240-403-0ZNRVRWHPZZOTIE-UHFFFAOYSA-DTXSID301311590NSC 24283RefChem:442710DTXCID101020983240-403-0InChI=1/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3

Show more names

2,4,4-Trimethyl-1-pentanol,98%2,4,4-TRIMETHYL-1-PENTANOL 98%(2R)-2,4,4-TRIMETHYLPENTAN-1-OL

MFCD00004741NSC 24283;NSC242831-Pentanol,4,4-trimethyl-SCHEMBL195060SCHEMBL195061SCHEMBL5032447SCHEMBL9638987

Database identifiers

CAS: 16325-63-6
PubChem CID: 85984
DTXSID: DTXSID301311590
EC Number: 240-403-0
Nikkaji: J236.211B

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 9
Formal charge: 0
Complexity: 71

Physicochemical properties

Melting point: -61.15 °C · -61.15°C (estimate)
Boiling point: 168 · 168-169 °C740 mm Hg(lit.)
Density: 0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.427(lit.)
Flash point: 140 °F · 140 °F
pka: 15.03 · 15.03±0.10(Predicted)
form: liquid
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
InChI: 1S/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N
SMILES: CC(CO)CC(C)(C)C
LogP: 2.45 · 2.450 (est)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Warning

H226 (93%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 3 of 43 reports by companies.；There is 1 notification provided by 40 of 43 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information1-Pentanol, 2,4,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (93%)

Regulatory information

Regulatory Information1-Pentanol, 2,4,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Safety data

wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 29051900
Signal word: Warning
Symbol(GHS)

Chemistry & industry

Applications

Uses2,4,4-Trimethyl-1-pentanol is the principal metabolite of 2,2,4-trimethylpentane (T796535), a general solvent used in organic synthesis..

General Description2,4,4-Trimethyl-1-pentanol is the principal metabolite of 2,2,4-trimethylpentane. Phase equilibria of 2,4,4-trimethyl-1-pentanol in supercritical carbon dioxide has been investigated.