CAS No.: 38515-59-2 — 2-(2,2-Dimethylbenzo[d][1,3]dioxol-5-yl)acetic acid (2-(2,2-二甲基苯并[d] [1,3]二氧杂环戊烯-5-基)乙酸)

1. Primary Information

English name:	2-(2,2-Dimethylbenzo[d][1,3]dioxol-5-yl)acetic acid
CAS No.:	38515-59-2
Molecular formula:	C₁₁H₁₂O₄
Molecular weight:	208.21 g/mol
SMILES:	CC1(OC2=C(O1)C=C(C=C2)CC(=O)O)C
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	100mg	95%	720	RT	in stock	-
Kehua Intelligence	250mg	95%	1200	RT	in stock	-
Kehua Intelligence	1g	95%	2400	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 27 28 0 0 0 0 0 0 0999 V2000 1.9148 -1.2071 -0.4658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 0.9111 0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 -0.6119 -0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -0.7621 1.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -0.4018 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 -0.3551 -0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2239 0.8541 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 -0.2257 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -1.1264 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 -0.6232 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 0.3809 -0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3061 1.8623 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 1.6165 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 0.1415 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 -0.4531 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6209 0.2942 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4191 -1.1931 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8924 0.3765 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -1.2505 2.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4127 -0.5579 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 -2.1274 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -1.5826 -1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 2.8132 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 2.3943 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -0.5389 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 1.0857 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 -0.9973 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 3 15 1 0 0 0 0 3 27 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

2-(2,2-dimethyl-1,3-benzodioxol-5-yl)acetic acid

4.2 InChI

InChI=1S/C11H12O4/c1-11(2)14-8-4-3-7(6-10(12)13)5-9(8)15-11/h3-5H,6H2,1-2H3,(H,12,13)

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)