1,3-Butanediol

CAS: 107-88-0 | C4H10O2

2D Structure

Loading 3D structure...

CAS Registry Number

107-88-0

SMILES

CC(O)CCO

InChI Key

PUPZLCDOIYMWBV-UHFFFAOYSA-N

InChI

InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	90.12 g/mol	CAS Common Chemistry
	90.122 g/mol	RDKit
Density	1.01 g/cm³	CAS Common Chemistry
	1.0059 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/1,3-Butanediol	CAS Common Chemistry
Canonical SMILES	OCCC(O)C	CAS Common Chemistry
InChI	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=PUPZLCDOIYMWBV-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	<-50 °C	CAS Common Chemistry
Name	1,3-Butanediol	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	40.46 Å²	RDKit
LogP	-0.25039999999999996	RDKit
	-0.2504	RDKit
Molar Refractivity	23.383599999999994 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	90.06807956 g/mol	RDKit
Boiling Point	207.5 °C @ 760 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C4H10O2.