5-Hydroxy-2-pentanone

HCID 14066CAS 1071-73-4
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)CCCO
InChIKey
JSHPTIGHEWEXRW-UHFFFAOYSA-N
Molecular formula
C5H10O2
Average molar mass
102.13 g/mol
Monoisotopic mass
102.06807956

Names & identifiers

Preferred name
5-Hydroxy-2-pentanone
IUPAC
5-hydroxypentan-2-one
English name
3-Acetyl-1-propanol
Molecular formula
C5H10O2
Molecular weight
102.13

Names & synonyms

1071-73-45-Hydroxy-2-pentanoneAcetopropyl alcoholDTXSID30147917RefChem:109017DTXCID9070408213-994-83-Acetyl-1-propanol5-Hydroxypentan-2-one3-Acetopropanol3-Acetylpropanol2-Pentanone, 5-hydroxy-
Show more names
Hydroxypentanone-Acetopropanol-Acetylpropanol
gamma-Acetopropanol4-Oxo-1-pentanolPROPANOL, 3-ACETYL-MFCD000029615-hydroxy-pentan-2-onegamma-Acetylpropyl alcohol.gamma.-AcetopropanolNSC 19158

Database identifiers

CAS
1071-73-4
PubChem CID
14066
DTXSID
DTXSID30147917
ChEBI
CHEBI:195472
EC Number
213-994-8
Nikkaji
J35.474K

Properties

Computed structural properties

XLogP
-0.4
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
7

Experimental & physicochemical properties

Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]
Kovats Retention Index687

Physicochemical properties

Melting point
2.5 °C · 2.5°C (estimate)
Boiling point
144 · 144-145 °C/100 mmHg (lit.)
Density
1.007 g/mL · 1.007 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.437(lit.)
Flash point
200 °F · 200 °F
storage temp.
2 · 2-8°C

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 97.3% (72 of 74) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 72 of 74 companies (only 2.7% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 74 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 72 of 74 reports by companies.；There is 1 notification provided by 2 of 74 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

Hazards Summary · 1 item

Causes diffuse hepatitis and somnolence in oral lethal-dose studies of mice; Causes abnormal liver function tests, changes in recordings from peripheral motor nerve, weight loss, degenerative changes to brain, and optic nerve neuropathy in repeated-dose inhalation studies of rats; [RTECS] May cause irritation; [Sigma-Aldrich MSDS] See Diacetone alcohol.

Hazard Classes and CategoriesNot Classified

Toxicology

Adverse EffectsNeurotoxin - Acute solvent syndrome；Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Toxicity DataLC (rat) > 2,000 mg/m3/4hr

Safety data

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
2
rtecs
UA4600000
hs_code
29144000
Toxicity
LD50 orl-rat: 6400 mg/k TNICS* 13,118,73
risk_code
36/37/38

Chemistry & industry

Applications

Uses3-Acetopropanol is a substrate for alcohol dehydrogenase and is an intermediate in the synthesis of Didesethyl Chloroquine (D440960), a metabolite of Chloroquine.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

22 records
New reaction record

Linked notes

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