3-乙基苯甲醛;间乙基苯甲醛;3-Ethylbenzaldehyde

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Chinese Name：: 3-乙基苯甲醛;间乙基苯甲醛

CID：: 118623

CAS：: 34246-54-3

MF：

MW：: 134.17 g/mol

InChI：: InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3

InChI Key：: LLYXUFQXCNIGDG-UHFFFAOYSA-N

SMILES：: CCC1=CC(=CC=C1)C=O

Chemical Safety：: Irritant

Compounds Suppliers

1 Structures

Structure depictions and information for 2D, 3D, and crystal related

1.1 2D Structure

A two-dimensional representation of the compound

Chemical Structure Depiction

2 Names and Identifiers

Record identifiers, synonyms, chemical names, descriptors, etc.

2.1 Computed Descriptors

Descriptors generated from chemical structure input

IUPAC Name	3-ethylbenzaldehyde	Chemical name computed from chemical structure that uses International Union of Pure and Applied Chemistry (IUPAC) nomenclature standards.
InChI	InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3	International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
InChI Key	LLYXUFQXCNIGDG-UHFFFAOYSA-N	International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
Canonical SMILES	CCC1=CC(=CC=C1)C=O	Simplified Molecular-Input Line-Entry System (SMILES) computed from chemical structure devoid of isotopic and stereochemical information.

2.2 Other Identifiers

Important identifiers assigned to this chemical substance by authoritative organizations

CAS	34246-54-3	A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS) often used to help describe chemical ingredients.
European Community (EC) Number	251-896-7	A seven-digit regulatory identifier currently assigned by the European Chemicals Agency (ECHA) known as a European Community (EC) number. It is sometimes referred to as an EINECS, ELINCS, or NLP number, which are subsets of an EC number.

2.3 Synonyms

Alternative names for this PubChem Compound record. A compound can have many different names. For example, acetone (CH3C(=O)CH3) is also known as propanone, propan-2-one, or dimethyl ketone. The brand name of a product is commonly used to indicate the primary chemical ingredient(s) in the product (e.g., Tylenol, a common pain killer, is often used for acetaminophen, its active ingredient). Another example of common synonyms is record identifiers used in different data collections, such as Chemical Abstract Service (CAS) registry numbers, FDA UNII (Unique Ingredient Identifiers), and many others. All these various names and identifiers that designate this compound are organized under the Synonyms section.

Depositor-Supplied Synonyms

Chemical names provided by individual data contributors. Synonyms of Substances corresponding to a PubChem Compound record are combined. Some contributed names may be considered erroneous and filtered out. The link on each synonym shows which depositors provided that particular synonym for this structure.

3-Ethylbenzaldehyde34246-54-3m-EthylbenzaldehydeBenzaldehyde, 3-ethyl-LLYXUFQXCNIGDG-UHFFFAOYSA-NEINECS 251-896-73-Ethyl-benzaldehydePubChem3073AC1L3NAKAC1Q6Q3JKSC225A6RSCHEMBL291613CTK1C5068KS-00000GNLDTXSID90187819BCP06175EBD55013ZINC5956503ANW-44060CL8323MFCD09263482AKOS006331230CS-W006593LS10374RTX-013087AJ-55322AK-94141CJ-12822DS-17925SC-03611AB00543644CH-007513FT-0660037ST24028507Z4620Z-2583246E543I01-5395

3 Chemical and Physical Properties

Chemical and physical properties such as melting point, molecular weight, etc.

3.1 Computed Properties

Properties computed automatically from the given chemical structure

Property Name	Property Value
Molecular Weight	134.17 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	134.073165 g/mol
Monoisotopic Mass	134.073165 g/mol
Topological Polar Surface Area	17.1 A^2
Heavy Atom Count	10
Formal Charge	0
Complexity	109
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

3.2 Experimental Properties

Properties determined experimentally (See also Safety and Hazard Properties section for more information if available)

Property Name	Property Value
Kovats Retention Index	1168

4 Spectral Information

Spectral data for chemical compounds

4.1 Mass Spectrometry

Mass spectrometry (MS or mass spec) is a technique to determine molecular structure through ionization and fragmentation of the parent compound into smaller components.

GC-MS

Data from GC-MS experiments.