Phenylacetic Acid

PHENYLACETIC ACID, [1-14C] · PHENYLACETIC ACID-CARBOXY-14C

識別子と物理属性

CAS No.	103-82-2
分子式	C8H8O2
平均分子量	136.15 g/mol
単同位体質量	136.0524295 g/mol
SMILES	O=C(O)Cc1ccccc1
InChIKey	WLJVXDMOQOGPHL-UHFFFAOYSA-N
PubChem CID	999
ChEMBL	CHEMBL1044
ChEBI	CHEBI:30745
EC No.	203-148-6
DTXSID	DTXSID2021656

化学・物理的性質

XLogP	1.4
極性表面積	37.3
水素結合供与体数	1
水素結合受容体数	2
回転可能結合数	2
重原子数	10
形式電荷	0
複雑度	114
物質分類	Other Classes -> Organic Acids
医薬品	Pharmaceuticals -> Listed in ZINC15Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
pH	Aqueous solutions of phenyl acetic acid are weakly acidic.
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
香料	Fragrance Ingredient (Phenylacetic acid) -> IFRA transparency List
LogP（分配係数）	log Kow = 1.41
臭い	Floral odorDisagreeable odor of geraniumHas a sweet honey-like odor when dilutedthe odor of the concentrated solution is suffocating and unpleasant.
味	Sweet honey-like flavor at high levelsat low levels, it is a sweetner
食品添加物	FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
密度	1.091 at 77 °C/4 °CDensity (at 77 °C): 1.09 g/cm³
香味料	EU Flavoring substances
Color/Form	Leaflets on distillation in-vacuoplates, tablets from petroleum etherShiny, white plate crystalsWhite to yellow crystals or flakes
融点	76.5-78.0 °C
貯蔵条件	2-8°C
外観・状態	個体
Specific Activity	50-60 mCi/mmol

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1864) of reports.DangerH318 (14.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 1864 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Warning
規制情報	Chemical: Benzeneacetic acidList I Chemical: A chemical specified by regulation that, in addition to legitimate uses, is used in manufacturing a controlled substance in violation of the Act and is important to the manufacture of a controlled substance. (21 eCFR 1310.02)Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzeneacetic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 13-05-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/11895Phenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
その他の安全情報	IMAP assessments - Benzeneacetic acid: Environment tier I assessment
火災危険	Combustible.
火災の可能性	Combustible liquid
有害性の概要	An eye and mild skin irritant[ICSC] A reproductive effector and moderate eye irritant[RTECS] Emergency medical treatment: irritants[HSDB] Safe when used as a flavoring agent in food[WHO JEFCA] An irritant[MSDSonline]
FDA 要件	Phenylacetic acid is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.