3-methylpentanal

CAT: 0572-TRC-B488053-10MGSize: 10 mgDry Ice: NoHazardous: No

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CAT#:0572-TRC-B488053-10MGSize:10 mg

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CAS Number

15877-57-3

Hazard Statement

Highly flammable liquid and vapour; UN number: UN1993; Packing Group: II

Smiles

CCC(C)CC=O

Molecular Formula

C6H12O

Molecular Weight

100.15

Shipping Conditions

Room Temperature

Storage Conditions

+4°C

Chemical Information

3-Methylvaleraldehyde

3-methylpentanal has been reported in Achillea biebersteinii with data available.

CAS Number	15877-57-3
PubChem CID	27523
IUPAC Name	3-methylpentanal
Molecular Formula	C6H12O
Molecular Weight	100.16
XLogP	1.5
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Heavy Atom Count	7
Formal Charge	0
Complexity	50

SMILES

CCC(C)CC=O

InChI

InChI=1S/C6H12O/c1-3-6(2)4-5-7/h5-6H,3-4H2,1-2H3

InChIKey

YJWJGLQYQJGEEP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 15877-57-3

CID: 27523

Formula: C6H12O

MW: 100.16

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	100.16
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	100.088815002
Monoisotopic Mass	100.088815002
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	50.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
sc-238156	2-Methylpentanal
PZC07282-01	2-Methoxy-3-methylpentanal
RG-A262772-01	3-Hydroxy-2-Methylpentanal
sc-483809	4-Methylpentanal
sc-483811	4-Methylpentanal-d7
VLC04899-01	2-Methoxy-4-methylpentanal
PC6825	3,3,3-Trifluoropropyl 3,3,3-trifluoropropanoate
QMC01729-01	3- (3,3,3-Trifluoropropoxy) pyridine
JFC42829-01	3- (3,3,3-Trifluoropropyl) aniline
sc-260433	3- (3,3,3-Trifluoropropyl) heptamethyltrisiloxane

3-methylpentanal

Chemical Information

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