CAS No.: 18979-61-8 — 4-Butylresorcinol (577)

1. Primary Information

English name:	4-Butylresorcinol
CAS No.:	18979-61-8
Molecular formula:	C₁₀H₁₄O₂
Molecular weight:	166.22 g/mol
SMILES:	CCCCC1=C(C=C(C=C1)O)O
Structural class:
Other identifiers:	4-n-butylresorcinol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Purchase	Storage conditions	Lead time	Notes
Kehua Intelligence	1000g	≥98%(HPLC)	1800	Buy now	2-8℃	in stock	10kg起订

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 26 26 0 0 0 0 0 0 0999 V2000 -0.1029 2.2630 0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0062 -0.3534 -0.6617 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -0.2046 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -0.0335 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -0.1668 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0437 -0.1048 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 1.0481 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.3400 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -0.3770 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 0.9643 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -1.4237 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 -0.2715 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 0.5843 -1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -1.1588 -0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 0.8913 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 -0.8321 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0294 0.7974 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -0.9454 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 -2.2446 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6263 0.4027 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 -1.3489 -1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7974 -0.3444 -0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5877 1.8660 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 -2.3894 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 2.1618 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3247 0.5371 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-butylbenzene-1,3-diol

4.2 InChI

InChI=1S/C10H14O2/c1-2-3-4-8-5-6-9(11)7-10(8)12/h5-7,11-12H,2-4H2,1H3

4.3 InChIKey

CSHZYWUPJWVTMQ-UHFFFAOYSA-N

4.4 Canonical SMILES

CCCCC1=C(C=C(C=C1)O)O

4.5 Isomeric SMILES

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)