2,4-Dimethylpentane-1,5-diol

CAT: 0926-CAA12169-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-CAA12169-01Size:50 mg

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CAS Number

2121-69-9

MDL Number

MFCD24504588

Smiles

CC (CC (C) CO) CO

Molecular Formula

C7H16O2

Molecular Weight

132.2 g/mol

Controlled

Chemical Information

2,4-Dimethyl-1,5-pentanediol

CAS Number	2121-69-9
PubChem CID	10964552
IUPAC Name	2,4-dimethylpentane-1,5-diol
Molecular Formula	C7H16O2
Molecular Weight	132.20
XLogP	0.8
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	9
Formal Charge	0
Complexity	55

SMILES

CC(CC(C)CO)CO

InChI

InChI=1S/C7H16O2/c1-6(4-8)3-7(2)5-9/h6-9H,3-5H2,1-2H3

InChIKey

ZJWDJIVISLUQQZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2121-69-9

CID: 10964552

Formula: C7H16O2

MW: 132.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	132.20
XLogP3	0.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	132.115029749
Monoisotopic Mass	132.115029749
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	55.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
DCA12074-01	3,3-Dimethylpentane-1,5-diol
QEA94769-01	2,4-Dimethylpentane-1,2-diamine
SKC20115-01	2,4-Dimethylpentane-1-sulfonyl chloride
DXC58925-01	4,4-Dimethylpentane-1,2-diamine dihydrochloride
SSC80409-01	4,4-Dimethylpentane-1-sulfonamide
ADA43123-01	1-Chloro-4,4-dimethylpentane
NAA23913-01	2,5-Dimethoxybenzene-1,4-diol
WAA99120-01	2,4-Dimethylpentane-3-thiol
RKC85205-01	4,4-Dimethylpentane-1-sulfonyl chloride
CKC51533-01	3- (Bromomethyl) -2,4-dimethylpentane