CAS No.: 85-27-8 — Phenylethyl resorcinol (4-(α-甲基苯甲基)间苯二酚)

1. Primary Information

English name:	Phenylethyl resorcinol
CAS No.:	85-27-8
Molecular formula:	C₁₄H₁₄O₂
Molecular weight:	214.26 g/mol
SMILES:	CC(C1=CC=CC=C1)C2=C(C=C(C=C2)O)O
Structural class:
Other identifiers:	4-(1-phenylethyl)-1,3-benzenediol phenylethyl resorcinol

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	HPLC≥98%	80	RT	in stock	-
Kehua Intelligence	1g	98%	48	RT	in stock	-
Kehua Intelligence	5g	98%	104	RT	in stock	-
Kehua Intelligence	25g	98%	310	RT	in stock	-
Kehua Intelligence	100g	98%	1030	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 30 31 0 1 0 0 0 0 0999 V2000 1.5214 2.3273 -0.8537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3649 -1.4857 -0.5587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5017 1.0687 0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8283 0.3845 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 0.3553 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4944 1.3633 2.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.0631 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0357 -0.8895 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 0.5812 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -0.5376 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9467 0.4280 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -1.5245 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.8658 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -0.0855 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5153 -1.2045 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 -0.9784 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 2.0692 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3521 2.0095 2.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 0.4599 2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 1.8832 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -1.4181 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 1.2728 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -0.7437 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 0.9406 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 -2.5319 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.0899 -2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -1.9012 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7987 -1.4981 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2914 2.6199 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -0.8861 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4-(1-phenylethyl)benzene-1,3-diol

4.2 InChI

InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3

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)

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)