Benzyl Benzoate

識別子と物理属性

CAS No.	120-51-4
分子式	C14H12O2
平均分子量	212.24 g/mol
単同位体質量	212.08372962 g/mol
SMILES	O=C(OCc1ccccc1)c1ccccc1
InChIKey	SESFRYSPDFLNCH-UHFFFAOYSA-N
PubChem CID	2345
ChEMBL	CHEMBL1239
ChEBI	CHEBI:41237
EC No.	204-402-9
DTXSID	DTXSID8029153

化学・物理的性質

XLogP	4
極性表面積	26.3
水素結合供与体数	0
水素結合受容体数	2
回転可能結合数	4
重原子数	16
形式電荷	0
複雑度	213
pH	Solution in alcohol practically neutral to moistened litmus paper
LogP（分配係数）	3.97log Kow = 3.973.7
臭い	Light, balsamic odor reminiscent of almondFaint, pleasant, aromatic odorslt芳香臭
味	Sharp burning taste
密度	1.1121 g/cu cm at 25 °CRelative density (water = 1): 1.11.113-1.1211.116 @25 °C
Viscosity	8.292 cP at 25 °C
Color/Form	Leaflets or oily liquidWater-white liquidColorless, oily liquidClear, colorless liquid
溶解度	15.4Insoluble in waterInsoluble in glycerolmiscible with alcohol, chloroform, ether, oilsSoluble in ethanol, ethyl ether, acetone, benzene, methanol, chloroform1.98e-02 g/LSolubility in water: none水に不溶
引火点	148 °C158 °C (316 °F) - closed cup298 °F (148 °C) - closed cup298°F
沸点	323.5321.3 °CBP: 323-324 °C323.00 to 324.00 °C. @ 760.00 mm Hg324°C
Decomposition	Hazardous decomposition products formed under fire conditions - Carbon oxides.When heated to decomposition it emits acrid and irritating fumes and smoke.
融点	2119 °C21 °C17-20 °C
蒸気密度	7.3
蒸気圧	0.000224 mm Hg @ 250C
屈折率	1.569-1.570
外観・状態	液体
色	無色の油状液体

安全性と法規制

GHS 分類	WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)
規制情報	Chemical: Benzoic acid, phenylmethyl esterHazard Traits - Fragrance AllergenAuthoritative List - Annex III of the EU Cosmetics Regulation No. 1223/2009 - Fragrance AllergensReport - if present in a rinse-off cosmetic product at a concentration at or above 0.01 percent (100 parts per million) or in a leave-on cosmetic product at a concentration at or above 0.001 percent (10 parts per million)Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, phenylmethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzoic acid, phenylmethyl ester 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: 24-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13634Benzyl benzoate: HSNO Approval: HSR003504 Approved with controls
その他の安全情報	IMAP assessments - Benzoic acid, phenylmethyl ester: Human health tier I assessment
火災危険	Combustible.
火災の可能性	Combustible liquid.
有害性の概要	A skin, eye, and respiratory tract irritant[ICSC] Included in list of established contact allergens in humans[EC: Scientific Committee on Consumer Safety: Fragrance allergens in cosmetic products (2011)] Harmful if swallowed[MSDSonline] Direct contact may cause skin irritation but rarely allergic contact dermatitis. [Kanerva, p. 1757]
FDA 要件	Synthetic flavoring substances and adjuvants may be safely used in food 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. (b) 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. Benzyl benzoate is included on this list.