天然苯乙醛

Description

Phenylacetaldehyde is identified by CAS 122-78-1, molecular formula C8H8O and molecular weight 120.06 g/mol. UNII U8J5PLW9MR; ChEBI 16424; InChIKey DTUQWGWMVIHBKE-UHFFFAOYSA-N. Boiling Point: 195; Boiling Point: 195 °C; Melting Point: 33.5.

Identification

CAS Registry Number	122-78-1
PubChem CID	998
Molecular formula	C8H8O
Molecular weight	120.06 g/mol
IUPAC name	2-phenylacetaldehyde
InChIKey	DTUQWGWMVIHBKE-UHFFFAOYSA-N
UNII (FDA)	U8J5PLW9MR
ChEBI ID	CHEBI:16424
FEMA number	2874
JECFA number	1002

Computed Descriptors

Molecular Weight	120.15
XLogP3	1.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	120.057514874
Monoisotopic Mass	120.057514874
Topological Polar Surface Area	17.1
Heavy Atom Count	9
Formal Charge	0

Physical & Chemical Properties

Boiling Point	195
Boiling Point	195 °C
Melting Point	33.5
Melting Point	120.5 - 121.5 °C
Density	1.023-1.045
Vapor Pressure	0.39 [mmHg]
LogP	1.78
Refractive Index	1.524-1.545

Physical description & handling notes

• Colorless oily liquid that polymerizes and becomes thicker on standing; Odor like lilac and hyacinth; mp = 33-34 deg C; [Merck Index] Colorless to yellow liquid; [Acros Organics MSDS]
• Solid
• Colourless to slighty yellow oily liquid; very powerful and penetrating pungent green floral and sweet odour of hyacinth type
• Slightly soluble in water; insoluble in water; soluble in oils, propylene glycol
• 1 mL in 2 mL 80% ethanol (in ethanol)
• 122.7 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3021483]

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Berry, Geranium, Honey, Nut, Pungent No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H302 (99.8%), H314 (80%), H317 (96.8%), H318 (78.6%)

Documented Uses

• This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Information on 5 consumer products that contain Phenylacetaldehyde in the following categories is provided:
• Benzeneacetaldehyde; Benzylcarboxaldehyde; Hyacinthin; 1-Oxo-2-phenylethane; α-Tolualdehyde; α-Toluic aldehyde; Phenylacetic aldehyde; Phenyl acetic aldehyde (pure) (commercial name)
• IFRA 51st Amendment - Guidance for the use of IFRA Standards

Synonyms

phenylacetaldehyde; 2-phenylacetaldehyde; 122-78-1; Benzeneacetaldehyde; 2-Phenylethanal; alpha-Tolualdehyde; Phenylethanal; Phenylacetic aldehyde; alpha-Toluic aldehyde; Oxophenylethane; Acetaldehyde, phenyl-; Benzylcarboxaldehyde; 1-Oxo-2-phenylethane; Phenacetaldehyde; alpha-Phenylacetaldehyde; FEMA No. 2974

Frequently Asked Questions

What are the CAS number and molecular formula of Phenylacetaldehyde?

CAS 122-78-1; molecular formula C8H8O; molecular weight 120.06 g/mol.

What other names is Phenylacetaldehyde known by?

phenylacetaldehyde, 2-phenylacetaldehyde, 122-78-1, Benzeneacetaldehyde, 2-Phenylethanal, alpha-Tolualdehyde.

What is the regulatory status of Phenylacetaldehyde?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Phenylacetaldehyde classified as hazardous?

Hazard statements reported: H302, H314, H317, H318.

What are the key physical properties of Phenylacetaldehyde?

Boiling Point: 195; Boiling Point: 195 °C; Melting Point: 33.5; Melting Point: 120.5 - 121.5 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.