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Molecule
Methyl 1-Naphthylacetate
CAS: 2876-78-0 · C13H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2876-78-0
- Molecular Formula
- C13H12O2
- Molecular Mass
- 200.24 g/mol
Identifiers
CAS Registry Number
2876-78-0
SMILES
COC(=O)Cc1cccc2ccccc12
InChI Key
YGGXZTQSGNFKPJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3
Names and Synonyms
- Methyl 1-Naphthylacetate Common Name
- 1-Naphthaleneacetic acid, methyl ester Synonym
- Methyl α-naphthylacetate Synonym
- Methyl 1-naphthylacetate Synonym
- Hormonit Synonym
- Methyl 1-naphthaleneacetate Synonym
- Kartofin Synonym
- α-Naphthaleneacetic acid methyl ester Synonym
- α-Naphthylacetic acid methyl ester Synonym
- M 1 (growth regulator) Synonym
- M 1 Synonym
- Methyl α-naphthaleneacetate Synonym
- NSC 122030 Synonym
- Methyl 1-naphthalenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.24 g/mol | CAS Common Chemistry |
| 200.237 g/mol | RDKit | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.1459 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CC1=CC=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12O2/c1-15-13(14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGGXZTQSGNFKPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143-144 °C | CAS Common Chemistry |
| Name | Methyl 1-naphthylacetate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.555300000000001 | RDKit |
| 2.5553 | RDKit | |
| Molar Refractivity | 59.668000000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1538 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 200.083729624 g/mol | RDKit |
| Boiling Point | 103 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
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.
External Resources
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Quick conversion
MW = 200.24 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12O2.
