2,4-Pentanedione, 3-benzyl-

HCID 97757CAS 1134-87-8
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(=O)C(Cc1ccccc1)C(C)=O
InChIKey
WAJQTBOWJRUOOO-UHFFFAOYSA-N
Molecular formula
C12H14O2
Average molar mass
190.24 g/mol
Monoisotopic mass
190.09937969

Names & identifiers

Preferred name
2,4-Pentanedione, 3-benzyl-
IUPAC
3-benzylpentane-2,4-dione
English name
2,4-Pentandedione, 3-(phenylmethyl)
Molecular formula
C12H14O2
Molecular weight
190.24

Names & synonyms

3-Benzyl-2,4-pentanedione2,4-Pentanedione, 3-benzyl-NSC 35139AI3-18949DTXSID50150403RefChem:246890DTXCID10728942,4-Pentanedione, 3-benzyl-(8CI)WAJQTBOWJRUOOO-UHFFFAOYSA-N1134-87-83-benzylpentane-2,4-dione2,4-Pentanedione, 3-(phenylmethyl)-
Show more names
3-benzyl-2,4-pentanedione(SALTDATA: FREE)
MFCD005443072,4-Pentandedione, 3-(phenylmethyl)NSC-351393-(phenylmethyl)pentane-2,4-dioneNSC351392,4-Pentanedione, 3-benzyl- (8CI)2, 3-benzyl-2, 3-(phenylmethyl)-

Database identifiers

CAS
1134-87-8
PubChem CID
97757
DTXSID
DTXSID50150403
UNII
WC38C3PH26
Nikkaji
J103.857E

Properties

Computed structural properties

XLogP
1.9
Topological polar surface area
34.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
4
Heavy atoms
14

Experimental & physicochemical properties

LogP1.89

Physicochemical properties

Melting point
203 · 203-205 °C
Boiling point
150 °C · 150 °C(Press: 3 Torr)
Density
1.059 g/cm3 · 1.059 g/cm3
pka
10.26 · 10.26±0.46(Predicted)
form
solid
InChI
1S/C12H14O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3

Safety & regulation

Safety data

wgk
WGK 3
Signal word
Warning
Symbol(GHS)
GHS07
Storage Class
11 - Combustible Solids
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers12 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
成都麦卡希化工有限公司028-85632863 18108198598 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]

Related reactions

18 records
New reaction record

Linked notes

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