3- (Hydroxymethyl) cyclobutan-1-one

CAT: 0926-IHA61618Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-IHA61618Size:5 g

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CAS Number

183616-18-4

MDL Number

MFCD11100969

Smiles

C1C (CC1=O) CO

Molecular Formula

C5H8O2

Molecular Weight

100.12 g/mol

Controlled

Chemical Information

3-(Hydroxymethyl)cyclobutan-1-one

CAS Number	183616-18-4
PubChem CID	45480375
IUPAC Name	3-(hydroxymethyl)cyclobutan-1-one
Molecular Formula	C5H8O2
Molecular Weight	100.12
XLogP	-0.7
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	7
Formal Charge	0
Complexity	80

SMILES

C1C(CC1=O)CO

InChI

InChI=1S/C5H8O2/c6-3-4-1-5(7)2-4/h4,6H,1-3H2

InChIKey

NPBDXRSQLIOUGJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 183616-18-4

CID: 45480375

Formula: C5H8O2

MW: 100.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	100.12
XLogP3	-0.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	100.052429494
Monoisotopic Mass	100.052429494
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	80.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
VZB64703-01	3- (Hydroxymethyl) cyclobutan-1-ol
ETC37752-01	3- (Phenylsulfanyl) cyclobutan-1-one
SCA10034-01	3- (Benzenesulfonyl) cyclobutan-1-one
LKC98113-01	3- (Trifluoromethyl) cyclobutan-1-one
TJA86756-01	3- (3-Methylphenyl) cyclobutan-1-one
KAC67520-01	3- (3-Methoxyphenyl) cyclobutan-1-one
FTB63645-01	3- (3-Fluorophenyl) cyclobutan-1-one
TLB29924-01	3- (2-Bromophenyl) cyclobutan-1-one
FTB63635-01	3- (2-Chlorophenyl) cyclobutan-1-one
TMD06546-01	3- (2-Methoxyethyl) cyclobutan-1-one

Catalog	Name
OR922566-01	2- (Hydroxymethyl) cyclobutan-1-one
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OR86481-01	3- (Hydroxymethyl) cyclopentan-1-one