CAS 1540-36-9 3-Butylpentane-2,4-dione (HCID 73763)

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Basic information

CAS: 1540-36-9
Standard SMILES: CCCCC(C(C)=O)C(C)=O
InChIKey: MBXOOYPCIDHXGH-UHFFFAOYSA-N
Molecular formula: C9H16O2
Average molar mass: 156.22 g/mol
Monoisotopic mass: 156.11502975

Names & identifiers

Preferred name: 3-Butylpentane-2,4-dione
IUPAC: 3-butylpentane-2,4-dione
English name: 3-n-Butyl-2,4-pentanedione
Molecular formula: C9H16O2
Molecular weight: 156.22

Names & synonyms

3-n-Butyl-2,4-pentanedione3-Butylpentane-2,4-dione3-Butyl-2,4-pentanedione3-Acetyl-2-heptanone6C6N2RN9MMNSC-2249EINECS 216-274-13-Butylpentanedione-2,4AI3-19271DTXSID501655123-BUTYLPENTAN-2,4-DIONENSC 2249

Show more names

3-Butyl-2,4-pentadione3-n butyl 2,4 pentane dione-98%

3-(1-BUTYL)-PENTANE-2,4-DIONERefChem:93303DTXCID9088003216-274-1MBXOOYPCIDHXGH-UHFFFAOYSA-N1540-36-93-Butylacetylacetone2,4-PENTANEDIONE, 3-BUTYL-

Database identifiers

CAS: 1540-36-9
PubChem CID: 73763
DTXSID: DTXSID50165512
UNII: 6C6N2RN9MM
EC Number: 216-274-1
Nikkaji: J100.820J

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 11
Formal charge: 0
Complexity: 136

Physicochemical properties

Boiling point: 101 · 101-104°C 10mm
Density: 0 · 0,927 g/cm3
refractive index: 1.447 · 1.4470
Flash point: 101 · 101-104°C/10mm
BRN: 507436 · 507436
FDA UNII: 6 C6N2RN9MM · 6C6N2RN9MM
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 413 · H413-H319-H317-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37
HS Code: 2914199090 · 2914199090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Skin Sens. 1 (100%)；Eye Irrit. 2 (100%)；Aquatic Chronic 4 (100%)

Safety data

hs_code: 2914199090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-37
Hazard statements: H413-H319-H317-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501