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| Name |
Acetylcarnitine |
EINECS | N/A |
| CAS No. | 14992-62-2 | Density | N/A |
| PSA | 66.43000 | LogP | -1.23570 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H17NO4 | Boiling Point | N/A |
| Molecular Weight | 203.238 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Ammonium,(3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, acetate (8CI);Vitamin BT, acetate (6CI);Acetylcarnitine;Carnitineacetyl ester;DL-Acetylcarnitine;DL-O-Acetylcarnitine;O-Acetyl-DL-carnitine;3-acetoxy-4-trimethylammonio-butanoate;1-propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, inner salt;3-(acetyloxy)-4-(trimethylammonio)butanoate; |
Acetylcarnitine Synthetic route
| Conditions | Yield |
|---|---|
| (i), (ii) /BRN= 956566/, (iii) KI; Multistep reaction; |
Acetylcarnitine Specification
The Acetylcarnitine, with the CAS registry number 14992-62-2, has the systematic name and IUPAC name of 3-acetoxy-4-trimethylammonio-butanoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C9H17NO4.
The characteristics of Acetylcarnitine are as followings: (1)XLogP3-AA 0.4 ; (2)H-Bond Donor 0 ; (3)H-Bond Acceptor 4 ; (4)Rotatable Bond Count 5; (5)Exact Mass 203.115758; (6)MonoIsotopic Mass 203.115758; (7)Topological Polar Surface Area 66.4; (8)Heavy Atom Count 14; (9)Formal Charge 0; (10)Complexity 214; (11)Isotope Atom Count 0; (12)Defined Atom StereoCenter Count 0; (13)Undefined Atom StereoCenter Count 1; (14)Defined Bond StereoCenter Count 0; (15)Undefined Bond StereoCenter Count 0; (16)Covalently-Bonded Unit Count 1; (17)Feature 3D Acceptor Count 3; (18)Feature 3D Anion Count 1; (19)Feature 3D Cation Count 1.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CC(=O)OC(CC([O-])=O)C[N+](C)(C)C
(2)InChI: InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3
(3)InChIKey: RDHQFKQIGNGIED-UHFFFAOYAB
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